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

C26H17F5N8O2S — CID 146420788

IUPAC2-[(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
InChIInChI=1S/C26H17F5N8O2S/c1-12(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/h2-9,11-12H,10H2,1H3,(H2,32,34,35)/t12-/m1/s1
InChIKeyACZJRGLXMREOQU-GFCCVEGCSA-N
MW600.53 g/mol
LogP5.04
Rot. Bonds6

About 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-[(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 146420788) has the molecular formula C26H17F5N8O2S and a molecular weight of 600.53 g/mol. Its IUPAC name is 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-[(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 CID146420788
Molecular FormulaC26H17F5N8O2S
Molecular Weight600.53 g/mol
Exact Mass600.11
IUPAC Name2-[(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
InChIInChI=1S/C26H17F5N8O2S/c1-12(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/h2-9,11-12H,10H2,1H3,(H2,32,34,35)/t12-/m1/s1
InChIKeyACZJRGLXMREOQU-GFCCVEGCSA-N
XLogP5.04
TPSA126.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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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Frequently Asked Questions

What is the IUPAC name of 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-[(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) is 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-[(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-[(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.
What is the InChIKey of 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 ACZJRGLXMREOQU-GFCCVEGCSA-N. The full InChI is InChI=1S/C26H17F5N8O2S/c1-12(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/h2-9,11-12H,10H2,1H3,(H2,32,34,35)/t12-/m1/s1.
What are the key properties of 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-[(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 600.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 146420788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).