2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C34H25Cl3F3N7OS — CID 89113833

About 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89113833) has the molecular formula C34H25Cl3F3N7OS and a molecular weight of 743.04 g/mol. Its IUPAC name is 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 89113833
• Molecular Formula: C34H25Cl3F3N7OS
• Molecular Weight: 743.04 g/mol
• Exact Mass: 741.09
• IUPAC Name: 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: O=c1c(-c2c(Cl)cc(-c3nccs3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C34H25Cl3F3N7OS/c35-25-16-22(5-6-28(25)46-10-7-41-8-11-46)44-33-43-17-21-13-23(29-26(36)14-20(15-27(29)37)31-42-9-12-49-31)32(48)47(30(21)45-33)18-19-3-1-2-4-24(19)34(38,39)40/h1-6,9,12-17,41H,7-8,10-11,18H2,(H,43,44,45)
• InChIKey: UEDHEFOMEDUIFA-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.04
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
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 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 89113833) is 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is O=c1c(-c2c(Cl)cc(-c3nccs3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(Cl)c3)nc2n1Cc1ccccc1C(F)(F)F.

What is the InChIKey of 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is UEDHEFOMEDUIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25Cl3F3N7OS/c35-25-16-22(5-6-28(25)46-10-7-41-8-11-46)44-33-43-17-21-13-23(29-26(36)14-20(15-27(29)37)31-42-9-12-49-31)32(48)47(30(21)45-33)18-19-3-1-2-4-24(19)34(38,39)40/h1-6,9,12-17,41H,7-8,10-11,18H2,(H,43,44,45).

What are the key properties of 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 743.04 g/mol, XLogP of 8.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-piperazin-1-ylanilino)-6-[2,6-dichloro-4-(1,3-thiazol-2-yl)phenyl]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89113833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).