N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2,2-dimethylpropanamide

C31H43N7O3 — CID 164609376

About N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2,2-dimethylpropanamide

N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2,2-dimethylpropanamide (PubChem CID 164609376) has the molecular formula C31H43N7O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2,2-dimethylpropanamide
• PubChem CID: 164609376
• Molecular Formula: C31H43N7O3
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.34
• IUPAC Name: N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2,2-dimethylpropanamide
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)C(C)(C)C)CC3)c2n1
• InChI: InChI=1S/C31H43N7O3/c1-20-17-27(39)38(22-9-7-21(8-10-22)33-29(40)31(2,3)4)28-24(20)19-32-30(35-28)34-25-12-11-23(18-26(25)41-6)37-15-13-36(5)14-16-37/h11-12,17-19,21-22H,7-10,13-16H2,1-6H3,(H,33,40)(H,32,34,35)
• InChIKey: APVUKZQHZOSWIS-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2,2-dimethylpropanamide (CID 164609376) is N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2,2-dimethylpropanamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n(C3CCC(NC(=O)C(C)(C)C)CC3)c2n1.

What is the InChIKey of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2,2-dimethylpropanamide?

The InChIKey is APVUKZQHZOSWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O3/c1-20-17-27(39)38(22-9-7-21(8-10-22)33-29(40)31(2,3)4)28-24(20)19-32-30(35-28)34-25-12-11-23(18-26(25)41-6)37-15-13-36(5)14-16-37/h11-12,17-19,21-22H,7-10,13-16H2,1-6H3,(H,33,40)(H,32,34,35).

What are the key properties of N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2,2-dimethylpropanamide?

N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2,2-dimethylpropanamide has a molecular weight of 561.73 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 164609376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).