6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one

C34H42ClN7O2 — CID 175337966

About 6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one

6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 175337966) has the molecular formula C34H42ClN7O2 and a molecular weight of 616.21 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 175337966
• Molecular Formula: C34H42ClN7O2
• Molecular Weight: 616.21 g/mol
• Exact Mass: 615.31
• IUPAC Name: 6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCC(=O)N1CCCC(n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N(C)CCN(C)C)c(C)c4)nc32)C1
• InChI: InChI=1S/C34H42ClN7O2/c1-7-30(43)41-16-10-11-25(21-41)42-32-27(23(3)31(33(42)44)26-12-8-9-13-28(26)35)20-36-34(38-32)37-24-14-15-29(22(2)19-24)40(6)18-17-39(4)5/h8-9,12-15,19-20,25H,7,10-11,16-18,21H2,1-6H3,(H,36,37,38)
• InChIKey: BKUXKNQLCDTROT-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.21
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one (CID 175337966) is 6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one is CCC(=O)N1CCCC(n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(N(C)CCN(C)C)c(C)c4)nc32)C1.

What is the InChIKey of 6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BKUXKNQLCDTROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN7O2/c1-7-30(43)41-16-10-11-25(21-41)42-32-27(23(3)31(33(42)44)26-12-8-9-13-28(26)35)20-36-34(38-32)37-24-14-15-29(22(2)19-24)40(6)18-17-39(4)5/h8-9,12-15,19-20,25H,7,10-11,16-18,21H2,1-6H3,(H,36,37,38).

What are the key properties of 6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one?

6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 616.21 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-5-methyl-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 175337966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).