6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one

C33H43N9O2 — CID 142518151

About 6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one

6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 142518151) has the molecular formula C33H43N9O2 and a molecular weight of 597.77 g/mol. Its IUPAC name is 6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 142518151
• Molecular Formula: C33H43N9O2
• Molecular Weight: 597.77 g/mol
• Exact Mass: 597.35
• IUPAC Name: 6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCCN1CCC[C@H](n2c(=O)c(-c3cnc(OC)nc3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
• InChI: InChI=1S/C33H43N9O2/c1-6-11-40-12-7-8-26(21-40)42-30-27(23(3)29(31(42)43)24-18-35-33(44-5)36-19-24)20-34-32(38-30)37-25-9-10-28(22(2)17-25)41-15-13-39(4)14-16-41/h9-10,17-20,26H,6-8,11-16,21H2,1-5H3,(H,34,37,38)/t26-/m0/s1
• InChIKey: FQZCFIWJPHRIKO-SANMLTNESA-N
• XLogP: 4.42
• TPSA: 104.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.77
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one (CID 142518151) is 6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one is CCCN1CCC[C@H](n2c(=O)c(-c3cnc(OC)nc3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1.

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

The InChIKey is FQZCFIWJPHRIKO-SANMLTNESA-N. The full InChI is InChI=1S/C33H43N9O2/c1-6-11-40-12-7-8-26(21-40)42-30-27(23(3)29(31(42)43)24-18-35-33(44-5)36-19-24)20-34-32(38-30)37-25-9-10-28(22(2)17-25)41-15-13-39(4)14-16-41/h9-10,17-20,26H,6-8,11-16,21H2,1-5H3,(H,34,37,38)/t26-/m0/s1.

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

6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 597.77 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methoxypyrimidin-5-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 142518151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).