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

C33H39ClN8O2 — CID 137437405

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

6-(3-chloro-4-pyridinyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 137437405) has the molecular formula C33H39ClN8O2 and a molecular weight of 615.18 g/mol. Its IUPAC name is 6-(3-chloro-4-pyridinyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(3-chloro-4-pyridinyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 137437405
• Molecular Formula: C33H39ClN8O2
• Molecular Weight: 615.18 g/mol
• Exact Mass: 614.29
• IUPAC Name: 6-(3-chloro-4-pyridinyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCC(=O)N1CCC[C@H](n2c(=O)c(-c3ccncc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
• InChI: InChI=1S/C33H39ClN8O2/c1-5-29(43)41-12-6-7-24(20-41)42-31-26(22(3)30(32(42)44)25-10-11-35-19-27(25)34)18-36-33(38-31)37-23-8-9-28(21(2)17-23)40-15-13-39(4)14-16-40/h8-11,17-19,24H,5-7,12-16,20H2,1-4H3,(H,36,37,38)/t24-/m0/s1
• InChIKey: KAHXJVRJUJORAA-DEOSSOPVSA-N
• XLogP: 5.19
• TPSA: 99.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.18
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 6-(3-chloro-4-pyridinyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one (CID 137437405) is 6-(3-chloro-4-pyridinyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-(3-chloro-4-pyridinyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one is CCC(=O)N1CCC[C@H](n2c(=O)c(-c3ccncc3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1.

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

The InChIKey is KAHXJVRJUJORAA-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H39ClN8O2/c1-5-29(43)41-12-6-7-24(20-41)42-31-26(22(3)30(32(42)44)25-10-11-35-19-27(25)34)18-36-33(38-31)37-23-8-9-28(21(2)17-23)40-15-13-39(4)14-16-40/h8-11,17-19,24H,5-7,12-16,20H2,1-4H3,(H,36,37,38)/t24-/m0/s1.

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

6-(3-chloro-4-pyridinyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 615.18 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-4-pyridinyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 137437405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).