2-[(1S)-1-[4-amino-3-(2-tert-butyl-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

C28H24F2N8OS — CID 146420797

About 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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-tert-butyl-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 146420797) has the molecular formula C28H24F2N8OS and a molecular weight of 558.62 g/mol. Its IUPAC name is 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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-tert-butyl-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: 146420797
• Molecular Formula: C28H24F2N8OS
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.18
• IUPAC Name: 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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(C(C)(C)C)s2)c2c(N)ncnc21
• InChI: InChI=1S/C28H24F2N8OS/c1-14(22-20(15-6-5-7-16(29)10-15)26(39)37-12-17(30)8-9-19(37)35-22)38-25-21(24(31)33-13-34-25)23(36-38)18-11-32-27(40-18)28(2,3)4/h5-14H,1-4H3,(H2,31,33,34)/t14-/m0/s1
• InChIKey: KKDNAHXSLDYSLV-AWEZNQCLSA-N
• XLogP: 5.39
• TPSA: 116.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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-tert-butyl-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 146420797) is 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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-tert-butyl-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-tert-butyl-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(C(C)(C)C)s2)c2c(N)ncnc21.

What is the InChIKey of 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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 KKDNAHXSLDYSLV-AWEZNQCLSA-N. The full InChI is InChI=1S/C28H24F2N8OS/c1-14(22-20(15-6-5-7-16(29)10-15)26(39)37-12-17(30)8-9-19(37)35-22)38-25-21(24(31)33-13-34-25)23(36-38)18-11-32-27(40-18)28(2,3)4/h5-14H,1-4H3,(H2,31,33,34)/t14-/m0/s1.

What are the key properties of 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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-tert-butyl-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 558.62 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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 146420797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).