2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one

C25H18F2N8OS — CID 164731134

About 2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one

2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 164731134) has the molecular formula C25H18F2N8OS and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 164731134
• Molecular Formula: C25H18F2N8OS
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.13
• IUPAC Name: 2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1ncc(-c2nn(C(C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1
• InChI: InChI=1S/C25H18F2N8OS/c1-12(35-24-20(23(28)30-11-31-24)22(33-35)17-9-29-13(2)37-17)21-19(14-4-3-5-15(26)8-14)25(36)34-10-16(27)6-7-18(34)32-21/h3-12H,1-2H3,(H2,28,30,31)
• InChIKey: NLLZUQHLHPDJKW-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 116.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one (CID 164731134) is 2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one is Cc1ncc(-c2nn(C(C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1.

What is the InChIKey of 2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is NLLZUQHLHPDJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N8OS/c1-12(35-24-20(23(28)30-11-31-24)22(33-35)17-9-29-13(2)37-17)21-19(14-4-3-5-15(26)8-14)25(36)34-10-16(27)6-7-18(34)32-21/h3-12H,1-2H3,(H2,28,30,31).

What are the key properties of 2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 516.54 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-amino-3-(2-methyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 164731134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).