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US9593097, Example 263

PubChem CID
121409239
Structure
US9593097, Example 263_small.png
US9593097, Example 263_3D_Structure.png
Molecular Formula
Synonyms
  • SCHEMBL17837653
  • BDBM299893
  • US9593097, Example 263
  • 4-[4-({[2-amino-5- (1-methyl-1H- imidazol-4- yl)pyridin-3- yl]oxy}methyl) piperidin-1- yl]-6-[(1- cyanocyclopropyl) methoxy]-N-[(1R)- 1-cyclopropylethyl]- 1,3,5-triazine-2- carboxamide
Molecular Weight
572.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2016-08-06
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
US9593097, Example 263.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-[(1R)-1-cyclopropylethyl]-1,3,5-triazine-2-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C29H36N10O3/c1-18(20-3-4-20)34-26(40)25-35-27(37-28(36-25)42-16-29(15-30)7-8-29)39-9-5-19(6-10-39)14-41-23-11-21(12-32-24(23)31)22-13-38(2)17-33-22/h11-13,17-20H,3-10,14,16H2,1-2H3,(H2,31,32)(H,34,40)/t18-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

NGDUKRZBAHEBBU-GOSISDBHSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C[C@H](C1CC1)NC(=O)C2=NC(=NC(=N2)OCC3(CC3)C#N)N4CCC(CC4)COC5=C(N=CC(=C5)C6=CN(C=N6)C)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C29H36N10O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
572.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
572.29718505 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
572.29718505 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
170 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
978
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 2019.01.04)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

6 Biological Test Results

6.1 BioAssay Results

7 Information Sources

CONTENTS