2-[(1S)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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-[(1R)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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

C56H40F8N16O4S2 — CID 164971794

About 2-[(1S)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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-[(1R)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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-(3,3-difluorocyclobutyl)oxy-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-[(1R)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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 164971794) has the molecular formula C56H40F8N16O4S2 and a molecular weight of 1217.16 g/mol. Its IUPAC name is 2-[(1S)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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-[(1R)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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-(3,3-difluorocyclobutyl)oxy-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-[(1R)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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: 164971794
• Molecular Formula: C56H40F8N16O4S2
• Molecular Weight: 1217.16 g/mol
• Exact Mass: 1216.27
• IUPAC Name: 2-[(1S)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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-[(1R)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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(OC3CC(F)(F)C3)s2)c2c(N)ncnc21.C[C@H](c1nc2ccc(F)cn2c(=O)c1-c1cccc(F)c1)n1nc(-c2cnc(OC3CC(F)(F)C3)s2)c2c(N)ncnc21
• InChI: InChI=1S/2C28H20F4N8O2S/c2*1-13(22-20(14-3-2-4-15(29)7-14)26(41)39-11-16(30)5-6-19(39)37-22)40-25-21(24(33)35-12-36-25)23(38-40)18-10-34-27(43-18)42-17-8-28(31,32)9-17/h2*2-7,10-13,17H,8-9H2,1H3,(H2,33,35,36)/t2*13-/m10/s1
• InChIKey: DFKSOCUDFXTPBA-JACLSRQLSA-N
• XLogP: 10.54
• TPSA: 252.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.16
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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-[(1R)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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-(3,3-difluorocyclobutyl)oxy-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-[(1R)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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 164971794) is 2-[(1S)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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-[(1R)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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-(3,3-difluorocyclobutyl)oxy-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-[(1R)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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-(3,3-difluorocyclobutyl)oxy-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-[(1R)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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(OC3CC(F)(F)C3)s2)c2c(N)ncnc21.C[C@H](c1nc2ccc(F)cn2c(=O)c1-c1cccc(F)c1)n1nc(-c2cnc(OC3CC(F)(F)C3)s2)c2c(N)ncnc21.

What is the InChIKey of 2-[(1S)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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-[(1R)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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 DFKSOCUDFXTPBA-JACLSRQLSA-N. The full InChI is InChI=1S/2C28H20F4N8O2S/c2*1-13(22-20(14-3-2-4-15(29)7-14)26(41)39-11-16(30)5-6-19(39)37-22)40-25-21(24(33)35-12-36-25)23(38-40)18-10-34-27(43-18)42-17-8-28(31,32)9-17/h2*2-7,10-13,17H,8-9H2,1H3,(H2,33,35,36)/t2*13-/m10/s1.

What are the key properties of 2-[(1S)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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-[(1R)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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-(3,3-difluorocyclobutyl)oxy-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-[(1R)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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 1217.16 g/mol, XLogP of 10.54, 12 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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-[(1R)-1-[4-amino-3-[2-(3,3-difluorocyclobutyl)oxy-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 164971794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).