6-(5-cyclohexyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

C33H35FN8OS — CID 70934290

About 6-(5-cyclohexyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

6-(5-cyclohexyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934290) has the molecular formula C33H35FN8OS and a molecular weight of 610.76 g/mol. Its IUPAC name is 6-(5-cyclohexyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(5-cyclohexyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 70934290
• Molecular Formula: C33H35FN8OS
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.26
• IUPAC Name: 6-(5-cyclohexyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1CN(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCCC6)cn5)c(=O)n(Cc5nccs5)c4n3)cc2F)CCN1
• InChI: InChI=1S/C33H35FN8OS/c1-21-19-41(13-11-35-21)29-10-8-25(16-27(29)34)39-33-38-18-24-15-26(28-9-7-23(17-37-28)22-5-3-2-4-6-22)32(43)42(31(24)40-33)20-30-36-12-14-44-30/h7-10,12,14-18,21-22,35H,2-6,11,13,19-20H2,1H3,(H,38,39,40)
• InChIKey: FLALGAJYJYCIRM-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(5-cyclohexyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(5-cyclohexyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 70934290) is 6-(5-cyclohexyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(5-cyclohexyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(5-cyclohexyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is CC1CN(c2ccc(Nc3ncc4cc(-c5ccc(C6CCCCC6)cn5)c(=O)n(Cc5nccs5)c4n3)cc2F)CCN1.

What is the InChIKey of 6-(5-cyclohexyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FLALGAJYJYCIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN8OS/c1-21-19-41(13-11-35-21)29-10-8-25(16-27(29)34)39-33-38-18-24-15-26(28-9-7-23(17-37-28)22-5-3-2-4-6-22)32(43)42(31(24)40-33)20-30-36-12-14-44-30/h7-10,12,14-18,21-22,35H,2-6,11,13,19-20H2,1H3,(H,38,39,40).

What are the key properties of 6-(5-cyclohexyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

6-(5-cyclohexyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 610.76 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-cyclohexyl-2-pyridinyl)-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).