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

C29H25ClF3N7OS — CID 71251097

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

6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71251097) has the molecular formula C29H25ClF3N7OS and a molecular weight of 612.08 g/mol. Its IUPAC name is 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 71251097
• Molecular Formula: C29H25ClF3N7OS
• Molecular Weight: 612.08 g/mol
• Exact Mass: 611.15
• IUPAC Name: 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(-c3cscn3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21
• InChI: InChI=1S/C29H25ClF3N7OS/c1-2-40-26-18(11-21(27(40)41)20-5-3-17(12-23(20)30)24-15-42-16-36-24)14-35-28(38-26)37-19-4-6-25(22(13-19)29(31,32)33)39-9-7-34-8-10-39/h3-6,11-16,34H,2,7-10H2,1H3,(H,35,37,38)
• InChIKey: RGHRYSUEWZZWOO-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.08
LogP ≤ 5	6.43
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 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 71251097) is 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cscn3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc21.

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

The InChIKey is RGHRYSUEWZZWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3N7OS/c1-2-40-26-18(11-21(27(40)41)20-5-3-17(12-23(20)30)24-15-42-16-36-24)14-35-28(38-26)37-19-4-6-25(22(13-19)29(31,32)33)39-9-7-34-8-10-39/h3-6,11-16,34H,2,7-10H2,1H3,(H,35,37,38).

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

6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 612.08 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71251097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).