2-[(1S)-1-[4-amino-3-(2-cyclopropyloxy-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

C27H20F2N8O2S — CID 146420798

About 2-[(1S)-1-[4-amino-3-(2-cyclopropyloxy-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-[(1S)-1-[4-amino-3-(2-cyclopropyloxy-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 146420798) has the molecular formula C27H20F2N8O2S and a molecular weight of 558.57 g/mol. Its IUPAC name is 2-[(1S)-1-[4-amino-3-(2-cyclopropyloxy-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-[(1S)-1-[4-amino-3-(2-cyclopropyloxy-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: 146420798
• Molecular Formula: C27H20F2N8O2S
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.14
• IUPAC Name: 2-[(1S)-1-[4-amino-3-(2-cyclopropyloxy-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: C[C@@H](c1nc2ccc(F)cn2c(=O)c1-c1cccc(F)c1)n1nc(-c2cnc(OC3CC3)s2)c2c(N)ncnc21
• InChI: InChI=1S/C27H20F2N8O2S/c1-13(22-20(14-3-2-4-15(28)9-14)26(38)36-11-16(29)5-8-19(36)34-22)37-25-21(24(30)32-12-33-25)23(35-37)18-10-31-27(40-18)39-17-6-7-17/h2-5,8-13,17H,6-7H2,1H3,(H2,30,32,33)/t13-/m0/s1
• InChIKey: VRDCVHFYJCWRQL-ZDUSSCGKSA-N
• XLogP: 4.64
• TPSA: 126.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-amino-3-(2-cyclopropyloxy-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-[(1S)-1-[4-amino-3-(2-cyclopropyloxy-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 146420798) is 2-[(1S)-1-[4-amino-3-(2-cyclopropyloxy-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-[(1S)-1-[4-amino-3-(2-cyclopropyloxy-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-[(1S)-1-[4-amino-3-(2-cyclopropyloxy-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 C[C@@H](c1nc2ccc(F)cn2c(=O)c1-c1cccc(F)c1)n1nc(-c2cnc(OC3CC3)s2)c2c(N)ncnc21.

What is the InChIKey of 2-[(1S)-1-[4-amino-3-(2-cyclopropyloxy-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 VRDCVHFYJCWRQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C27H20F2N8O2S/c1-13(22-20(14-3-2-4-15(28)9-14)26(38)36-11-16(29)5-8-19(36)34-22)37-25-21(24(30)32-12-33-25)23(35-37)18-10-31-27(40-18)39-17-6-7-17/h2-5,8-13,17H,6-7H2,1H3,(H2,30,32,33)/t13-/m0/s1.

What are the key properties of 2-[(1S)-1-[4-amino-3-(2-cyclopropyloxy-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-[(1S)-1-[4-amino-3-(2-cyclopropyloxy-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 558.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[4-amino-3-(2-cyclopropyloxy-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 146420798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).