2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
PubChem CID
11707681
Structure
Molecular Formula
Molecular Weight
827.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Component Compounds
Dates
- Create:2006-10-26
- Modify:2024-12-28
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, mixture or salt
2-(2-aminoethylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide;[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-methylpropanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C32H44O7.C14H18N6O/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4;1-9-3-2-4-10(7-9)19-13-11(12(16)21)8-18-14(20-13)17-6-5-15/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3;2-4,7-8H,5-6,15H2,1H3,(H2,16,21)(H2,17,18,19,20)/t22-,23-,24-,26+,27+,29+,30-,31-,32+;/m0./s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
MMTKANAFRAGNOR-ANAQQDRRSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC1=CC(=CC=C1)NC2=NC(=NC=C2C(=O)N)NCCN.CC(C)C(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)O[C@H](O2)C6CCCCC6
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C46H62N6O8
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
827.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
826.46291296 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
826.46291296 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
218Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
60
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1440
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
9
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
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Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
CONTENTS