6-(2-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one

C34H39ClFN7O2 — CID 155522516

About 6-(2-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one

6-(2-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 155522516) has the molecular formula C34H39ClFN7O2 and a molecular weight of 632.18 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 155522516
• Molecular Formula: C34H39ClFN7O2
• Molecular Weight: 632.18 g/mol
• Exact Mass: 631.28
• IUPAC Name: 6-(2-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3ccc(F)cc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
• InChI: InChI=1S/C34H39ClFN7O2/c1-5-30(44)42-12-6-7-25(20-42)43-32-27(22(3)31(33(43)45)26-10-8-23(36)18-28(26)35)19-37-34(39-32)38-24-9-11-29(21(2)17-24)41-15-13-40(4)14-16-41/h8-11,17-19,25H,5-7,12-16,20H2,1-4H3,(H,37,38,39)/t25-/m1/s1
• InChIKey: IWUQOYKCIWQLQI-RUZDIDTESA-N
• XLogP: 5.94
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.18
LogP ≤ 5	5.94
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-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one (CID 155522516) is 6-(2-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one is CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3ccc(F)cc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1.

What is the InChIKey of 6-(2-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is IWUQOYKCIWQLQI-RUZDIDTESA-N. The full InChI is InChI=1S/C34H39ClFN7O2/c1-5-30(44)42-12-6-7-25(20-42)43-32-27(22(3)31(33(43)45)26-10-8-23(36)18-28(26)35)19-37-34(39-32)38-24-9-11-29(21(2)17-24)41-15-13-40(4)14-16-41/h8-11,17-19,25H,5-7,12-16,20H2,1-4H3,(H,37,38,39)/t25-/m1/s1.

What are the key properties of 6-(2-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one?

6-(2-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 632.18 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-fluorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 155522516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).