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

C52H34F10N16O4S2 — CID 164982961

IUPAC2-[(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
SMILESC[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
InChIInChI=1S/2C26H17F5N8O2S/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)/t2*12-/m10/s1
InChIKeyFTGSLUZKCFPEGD-IZIBOJBPSA-N
MW1201.07 g/mol
LogP10.07
Rot. Bonds12

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

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 (PubChem CID 164982961) has the molecular formula C52H34F10N16O4S2 and a molecular weight of 1201.07 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.

Molecular Properties

Compound Name2-[(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
PubChem CID164982961
Molecular FormulaC52H34F10N16O4S2
Molecular Weight1201.07 g/mol
Exact Mass1200.22
IUPAC Name2-[(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
SMILESC[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
InChIInChI=1S/2C26H17F5N8O2S/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)/t2*12-/m10/s1
InChIKeyFTGSLUZKCFPEGD-IZIBOJBPSA-N
XLogP10.07
TPSA252.22 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.07
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 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 with MolForge

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Related Compounds

4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 117974299
4-[4-amino-1-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 117974300
4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 123817089
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane;2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 144734768
2-methyl-1-[[4-methyl-2-[[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-1,3-thiazol-5-yl]methyl]-N-(5-methyl-1,3-thiazol-2-yl)-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
CID 145564678
2-[(1S)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-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 146420778
2-[(1R)-1-[4-amino-3-[2-(2,2-difluoroethoxy)-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 146420780
2-[(1S)-1-[4-amino-3-[2-(2-methoxyethoxy)-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 146420782
2-[(1R)-1-[4-amino-3-[2-(2-methoxyethoxy)-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 146420783
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
CID 146420788
2-[(1R)-1-[4-amino-3-[2-(methoxymethyl)-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 146420790
2-[(1S)-1-[4-amino-3-(2-tert-butyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 146420791

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?
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 (CID 164982961) 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.
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?
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 is 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?
The InChIKey is FTGSLUZKCFPEGD-IZIBOJBPSA-N. The full InChI is InChI=1S/2C26H17F5N8O2S/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)/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?
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 has a molecular weight of 1201.07 g/mol, XLogP of 10.07, 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 is sourced from PubChem (CID 164982961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).