7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine

C31H32ClF2N7OS — CID 170433819

About 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine

7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine (PubChem CID 170433819) has the molecular formula C31H32ClF2N7OS and a molecular weight of 624.16 g/mol. Its IUPAC name is 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine.

Molecular Properties

• Compound Name: 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine
• PubChem CID: 170433819
• Molecular Formula: C31H32ClF2N7OS
• Molecular Weight: 624.16 g/mol
• Exact Mass: 623.20
• IUPAC Name: 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine
• SMILES: CCOC(C)n1cc(-c2nc3c(N4C[C@@H](C)N(C(c5ccc(F)cc5)c5ccc(F)cc5)C[C@@H]4C)nc(Cl)nc3s2)cn1
• InChI: InChI=1S/C31H32ClF2N7OS/c1-5-42-20(4)41-17-23(14-35-41)29-36-26-28(37-31(32)38-30(26)43-29)40-16-18(2)39(15-19(40)3)27(21-6-10-24(33)11-7-21)22-8-12-25(34)13-9-22/h6-14,17-20,27H,5,15-16H2,1-4H3/t18-,19+,20?/m1/s1
• InChIKey: QMDNCJIOQLYVEY-LFPSWIHMSA-N
• XLogP: 7.12
• TPSA: 72.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.16
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine?

The IUPAC name of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine (CID 170433819) is 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine.

What is the SMILES notation for 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine?

The canonical SMILES for 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine is CCOC(C)n1cc(-c2nc3c(N4C[C@@H](C)N(C(c5ccc(F)cc5)c5ccc(F)cc5)C[C@@H]4C)nc(Cl)nc3s2)cn1.

What is the InChIKey of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine?

The InChIKey is QMDNCJIOQLYVEY-LFPSWIHMSA-N. The full InChI is InChI=1S/C31H32ClF2N7OS/c1-5-42-20(4)41-17-23(14-35-41)29-36-26-28(37-31(32)38-30(26)43-29)40-16-18(2)39(15-19(40)3)27(21-6-10-24(33)11-7-21)22-8-12-25(34)13-9-22/h6-14,17-20,27H,5,15-16H2,1-4H3/t18-,19+,20?/m1/s1.

What are the key properties of 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine?

7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine has a molecular weight of 624.16 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S,5R)-4-[bis(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-chloro-2-[1-(1-ethoxyethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidine is sourced from PubChem (CID 170433819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).