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

C34H45N7O4 — CID 169098873

About 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

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 (PubChem CID 169098873) has the molecular formula C34H45N7O4 and a molecular weight of 615.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169098873
• Molecular Formula: C34H45N7O4
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.35
• IUPAC Name: 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
• SMILES: C=CCCN(C)Cc1c[nH]c(=O)cc1-c1cnc2c(N[C@@](C)(CO)CCCC)nc(NCc3ccc(OC)cc3OC)nc2c1
• InChI: InChI=1S/C34H45N7O4/c1-7-9-13-34(3,22-42)40-32-31-28(38-33(39-32)37-18-23-11-12-26(44-5)16-29(23)45-6)15-24(19-36-31)27-17-30(43)35-20-25(27)21-41(4)14-10-8-2/h8,11-12,15-17,19-20,42H,2,7,9-10,13-14,18,21-22H2,1,3-6H3,(H,35,43)(H2,37,38,39,40)/t34-/m1/s1
• InChIKey: YOJXTFDISZZALF-UUWRZZSWSA-N
• XLogP: 5.37
• TPSA: 137.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCCN(C)Cc1c[nH]c(=O)cc1-c1cnc2c(N[C@@](C)(CO)CCCC)nc(NCc3ccc(OC)cc3OC)nc2c1.

What is the InChIKey of 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?

The InChIKey is YOJXTFDISZZALF-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H45N7O4/c1-7-9-13-34(3,22-42)40-32-31-28(38-33(39-32)37-18-23-11-12-26(44-5)16-29(23)45-6)15-24(19-36-31)27-17-30(43)35-20-25(27)21-41(4)14-10-8-2/h8,11-12,15-17,19-20,42H,2,7,9-10,13-14,18,21-22H2,1,3-6H3,(H,35,43)(H2,37,38,39,40)/t34-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 615.78 g/mol, XLogP of 5.37, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 169098873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).