2-[(1S)-1-[4-amino-3-[2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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;methane

C54H42F10N16O4S2 — CID 165054454

About 2-[(1S)-1-[4-amino-3-[2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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;methane

2-[(1S)-1-[4-amino-3-[2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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;methane (PubChem CID 165054454) has the molecular formula C54H42F10N16O4S2 and a molecular weight of 1233.15 g/mol. Its IUPAC name is 2-[(1S)-1-[4-amino-3-[2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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;methane.

Molecular Properties

• Compound Name: 2-[(1S)-1-[4-amino-3-[2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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;methane
• PubChem CID: 165054454
• Molecular Formula: C54H42F10N16O4S2
• Molecular Weight: 1233.15 g/mol
• Exact Mass: 1232.29
• IUPAC Name: 2-[(1S)-1-[4-amino-3-[2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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;methane
• SMILES: C.C.C[C@@H](c1nc2ccc(F)cn2c(=O)c1-c1cccc(F)c1)n1nc(-c2cnc(OCC(F)(F)F)s2)c2c(N)ncnc21.C[C@H](c1nc2ccc(F)cn2c(=O)c1-c1cccc(F)c1)n1nc(-c2cnc(OCC(F)(F)F)s2)c2c(N)ncnc21
• InChI: InChI=1S/2C26H17F5N8O2S.2CH4/c2*1-12(20-18(13-3-2-4-14(27)7-13)24(40)38-9-15(28)5-6-17(38)36-20)39-23-19(22(32)34-11-35-23)21(37-39)16-8-33-25(42-16)41-10-26(29,30)31;;/h2*2-9,11-12H,10H2,1H3,(H2,32,34,35);2*1H4/t2*12-;;/m10../s1
• InChIKey: QEKBKMQNUCBUQI-VUIMEFRESA-N
• XLogP: 11.34
• 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	1233.15
LogP ≤ 5	11.34
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-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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;methane?

The IUPAC name of 2-[(1S)-1-[4-amino-3-[2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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;methane (CID 165054454) is 2-[(1S)-1-[4-amino-3-[2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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;methane.

What is the SMILES notation for 2-[(1S)-1-[4-amino-3-[2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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;methane?

The canonical SMILES for 2-[(1S)-1-[4-amino-3-[2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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;methane is C.C.C[C@@H](c1nc2ccc(F)cn2c(=O)c1-c1cccc(F)c1)n1nc(-c2cnc(OCC(F)(F)F)s2)c2c(N)ncnc21.C[C@H](c1nc2ccc(F)cn2c(=O)c1-c1cccc(F)c1)n1nc(-c2cnc(OCC(F)(F)F)s2)c2c(N)ncnc21.

What is the InChIKey of 2-[(1S)-1-[4-amino-3-[2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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;methane?

The InChIKey is QEKBKMQNUCBUQI-VUIMEFRESA-N. The full InChI is InChI=1S/2C26H17F5N8O2S.2CH4/c2*1-12(20-18(13-3-2-4-14(27)7-13)24(40)38-9-15(28)5-6-17(38)36-20)39-23-19(22(32)34-11-35-23)21(37-39)16-8-33-25(42-16)41-10-26(29,30)31;;/h2*2-9,11-12H,10H2,1H3,(H2,32,34,35);2*1H4/t2*12-;;/m10../s1.

What are the key properties of 2-[(1S)-1-[4-amino-3-[2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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;methane?

2-[(1S)-1-[4-amino-3-[2-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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;methane has a molecular weight of 1233.15 g/mol, XLogP of 11.34, 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-(2,2,2-trifluoroethoxy)-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-(2,2,2-trifluoroethoxy)-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;methane is sourced from PubChem (CID 165054454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).