6-(2-chlorophenyl)-5-methyl-2-(3-methyl-4-piperidin-4-ylanilino)-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one

C34H39ClN6O2 — CID 175012884

About 6-(2-chlorophenyl)-5-methyl-2-(3-methyl-4-piperidin-4-ylanilino)-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one

6-(2-chlorophenyl)-5-methyl-2-(3-methyl-4-piperidin-4-ylanilino)-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 175012884) has the molecular formula C34H39ClN6O2 and a molecular weight of 599.18 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-5-methyl-2-(3-methyl-4-piperidin-4-ylanilino)-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-5-methyl-2-(3-methyl-4-piperidin-4-ylanilino)-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 175012884
• Molecular Formula: C34H39ClN6O2
• Molecular Weight: 599.18 g/mol
• Exact Mass: 598.28
• IUPAC Name: 6-(2-chlorophenyl)-5-methyl-2-(3-methyl-4-piperidin-4-ylanilino)-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCC(=O)N1CCCC(n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(C5CCNCC5)c(C)c4)nc32)C1
• InChI: InChI=1S/C34H39ClN6O2/c1-4-30(42)40-17-7-8-25(20-40)41-32-28(22(3)31(33(41)43)27-9-5-6-10-29(27)35)19-37-34(39-32)38-24-11-12-26(21(2)18-24)23-13-15-36-16-14-23/h5-6,9-12,18-19,23,25,36H,4,7-8,13-17,20H2,1-3H3,(H,37,38,39)
• InChIKey: PKKKHPQPUNNGPA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.18
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(2-chlorophenyl)-5-methyl-2-(3-methyl-4-piperidin-4-ylanilino)-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one (CID 175012884) is 6-(2-chlorophenyl)-5-methyl-2-(3-methyl-4-piperidin-4-ylanilino)-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(2-chlorophenyl)-5-methyl-2-(3-methyl-4-piperidin-4-ylanilino)-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one is CCC(=O)N1CCCC(n2c(=O)c(-c3ccccc3Cl)c(C)c3cnc(Nc4ccc(C5CCNCC5)c(C)c4)nc32)C1.

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

The InChIKey is PKKKHPQPUNNGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN6O2/c1-4-30(42)40-17-7-8-25(20-40)41-32-28(22(3)31(33(41)43)27-9-5-6-10-29(27)35)19-37-34(39-32)38-24-11-12-26(21(2)18-24)23-13-15-36-16-14-23/h5-6,9-12,18-19,23,25,36H,4,7-8,13-17,20H2,1-3H3,(H,37,38,39).

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

6-(2-chlorophenyl)-5-methyl-2-(3-methyl-4-piperidin-4-ylanilino)-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 599.18 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-5-methyl-2-(3-methyl-4-piperidin-4-ylanilino)-8-(1-propanoylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 175012884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).