An official website of the United States government

4-{3-(3-Butynyl)-4-oxo-2-[(s)-1-(4-trifluoromethylphenyl)ethylamino]-3,5,7,8-tetrahydro-4h-pyrido[4,3-d]pyrimidine-6-carbonyl}-n,n-dimethylbenzamide

PubChem CID
91179414
Structure
4-{3-(3-Butynyl)-4-oxo-2-[(s)-1-(4-trifluoromethylphenyl)ethylamino]-3,5,7,8-tetrahydro-4h-pyrido[4,3-d]pyrimidine-6-carbonyl}-n,n-dimethylbenzamide_small.png
4-{3-(3-Butynyl)-4-oxo-2-[(s)-1-(4-trifluoromethylphenyl)ethylamino]-3,5,7,8-tetrahydro-4h-pyrido[4,3-d]pyrimidine-6-carbonyl}-n,n-dimethylbenzamide_3D_Structure.png
Molecular Formula
Synonyms
  • 4-{3-(3-butynyl)-4-oxo-2-[(s)-1-(4-trifluoromethylphenyl)ethylamino]-3,5,7,8-tetrahydro-4h-pyrido[4,3-d]pyrimidine-6-carbonyl}-n,n-dimethylbenzamide
  • CHEMBL3731809
  • BDBM195732
  • DTXSID001099703
  • US9206173, 2494
Molecular Weight
565.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-03-17
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-{3-(3-Butynyl)-4-oxo-2-[(s)-1-(4-trifluoromethylphenyl)ethylamino]-3,5,7,8-tetrahydro-4h-pyrido[4,3-d]pyrimidine-6-carbonyl}-n,n-dimethylbenzamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[3-but-3-ynyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-N,N-dimethylbenzamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C30H30F3N5O3/c1-5-6-16-38-28(41)24-18-37(27(40)22-9-7-21(8-10-22)26(39)36(3)4)17-15-25(24)35-29(38)34-19(2)20-11-13-23(14-12-20)30(31,32)33/h1,7-14,19H,6,15-18H2,2-4H3,(H,34,35)/t19-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

MWJVPVRRNCQMER-IBGZPJMESA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C[C@@H](C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(C=C4)C(=O)N(C)C)C(=O)N2CCC#C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C30H30F3N5O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
565.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
565.23007432 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
565.23007432 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
85.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
41
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1120
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 PFAS and Fluorinated Organic Compounds in PubChem

7.3 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    4-[[3-(3-Butyn-1-yl)-3,5,7,8-tetrahydro-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-6(4H)-yl]carbonyl]-N,N-dimethylbenzamide
    https://commonchemistry.cas.org/detail?cas_rn=1256475-86-1
  2. EPA DSSTox
    4-[[3-(3-Butyn-1-yl)-3,5,7,8-tetrahydro-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-6(4H)-yl]carbonyl]-N,N-dimethylbenzamide
    https://comptox.epa.gov/dashboard/DTXSID001099703
  3. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  4. PubChem
  5. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS