6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C29H27ClFN7OS — CID 89474079

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

6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89474079) has the molecular formula C29H27ClFN7OS and a molecular weight of 576.10 g/mol. Its IUPAC name is 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 89474079
• Molecular Formula: C29H27ClFN7OS
• Molecular Weight: 576.10 g/mol
• Exact Mass: 575.17
• IUPAC Name: 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc21
• InChI: InChI=1S/C29H27ClFN7OS/c1-3-38-27-19(12-22(28(38)39)21-6-4-18(13-23(21)30)26-16-32-17-40-26)15-33-29(35-27)34-20-5-7-25(24(31)14-20)37-10-8-36(2)9-11-37/h4-7,12-17H,3,8-11H2,1-2H3,(H,33,34,35)
• InChIKey: REPREZQPHNWKMT-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.10
LogP ≤ 5	5.89
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-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 89474079) is 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc21.

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

The InChIKey is REPREZQPHNWKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN7OS/c1-3-38-27-19(12-22(28(38)39)21-6-4-18(13-23(21)30)26-16-32-17-40-26)15-33-29(35-27)34-20-5-7-25(24(31)14-20)37-10-8-36(2)9-11-37/h4-7,12-17H,3,8-11H2,1-2H3,(H,33,34,35).

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

6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 576.10 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89474079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).