(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one

C32H40N6O4 — CID 167632181

IUPAC(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one
SMILESCCCC[C@](C)(CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(C(=O)c3cccn3C)cnc12
InChIInChI=1S/C32H40N6O4/c1-7-8-14-32(3,15-13-21(2)39)37-30-28-25(17-23(20-33-28)29(40)26-10-9-16-38(26)4)35-31(36-30)34-19-22-11-12-24(41-5)18-27(22)42-6/h9-12,16-18,20H,7-8,13-15,19H2,1-6H3,(H2,34,35,36,37)/t32-/m1/s1
InChIKeyQSTKFNDHFQHHSK-JGCGQSQUSA-N
MW572.71 g/mol
LogP5.95
Rot. Bonds15

About (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one

(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one (PubChem CID 167632181) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one.

Molecular Properties

Compound Name(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one
PubChem CID167632181
Molecular FormulaC32H40N6O4
Molecular Weight572.71 g/mol
Exact Mass572.31
IUPAC Name(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one
SMILESCCCC[C@](C)(CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(C(=O)c3cccn3C)cnc12
InChIInChI=1S/C32H40N6O4/c1-7-8-14-32(3,15-13-21(2)39)37-30-28-25(17-23(20-33-28)29(40)26-10-9-16-38(26)4)35-31(36-30)34-19-22-11-12-24(41-5)18-27(22)42-6/h9-12,16-18,20H,7-8,13-15,19H2,1-6H3,(H2,34,35,36,37)/t32-/m1/s1
InChIKeyQSTKFNDHFQHHSK-JGCGQSQUSA-N
XLogP5.95
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one with MolForge

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Related Compounds

(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one
CID 162257149
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one
CID 158486047
(5R)-5-[[2-amino-7-(3,3-difluoroazetidine-1-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one;3,3-difluoroazetidine;(5R)-5-[[7-(3,3-difluoroazetidine-1-carbonyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one;2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(5R)-5-methyl-2-oxononan-5-yl]amino]pyrido[3,2-d]pyrimidine-7-carboxylic acid
CID 167614323
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate
CID 163945113
[2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid
CID 174057147
2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrimidin-5-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol
CID 146293388
N-[2-[[2-[(2,4-dimethoxyphenyl)methylamino]pteridin-4-yl]amino]-2-methylhexyl]acetamide
CID 134305708
2-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]-2-methylhexan-1-ol
CID 175935294
4-N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimido[5,4-d]pyrimidine-2,4-diamine
CID 175885835
5-[[but-3-enyl(methyl)amino]methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-1-hydroxy-2-methylhexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]-1H-pyridin-2-one
CID 169098873
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one
CID 157383740
N-[2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]hexyl]acetamide
CID 134364468

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one?
The IUPAC name of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one (CID 167632181) is (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one.
What is the SMILES notation for (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one?
The canonical SMILES for (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one is CCCC[C@](C)(CCC(C)=O)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(C(=O)c3cccn3C)cnc12.
What is the InChIKey of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one?
The InChIKey is QSTKFNDHFQHHSK-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-7-8-14-32(3,15-13-21(2)39)37-30-28-25(17-23(20-33-28)29(40)26-10-9-16-38(26)4)35-31(36-30)34-19-22-11-12-24(41-5)18-27(22)42-6/h9-12,16-18,20H,7-8,13-15,19H2,1-6H3,(H2,34,35,36,37)/t32-/m1/s1.
What are the key properties of (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one?
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one has a molecular weight of 572.71 g/mol, XLogP of 5.95, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-(1-methylpyrrole-2-carbonyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one is sourced from PubChem (CID 167632181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).