2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one

C28H25FN8O2S — CID 146421378

IUPAC2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(C(C)n3nc(-c4cnc(OC(C)C)s4)c4c(N)ncnc43)c(-c3cccc(F)c3)c(=O)n2c1
InChIInChI=1S/C28H25FN8O2S/c1-14(2)39-28-31-11-19(40-28)24-22-25(30)32-13-33-26(22)37(35-24)16(4)23-21(17-6-5-7-18(29)10-17)27(38)36-12-15(3)8-9-20(36)34-23/h5-14,16H,1-4H3,(H2,30,32,33)
InChIKeyRONWSRCMZGGINP-UHFFFAOYSA-N
MW556.63 g/mol
LogP5.05
Rot. Bonds6

About 2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 146421378) has the molecular formula C28H25FN8O2S and a molecular weight of 556.63 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID146421378
Molecular FormulaC28H25FN8O2S
Molecular Weight556.63 g/mol
Exact Mass556.18
IUPAC Name2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(C(C)n3nc(-c4cnc(OC(C)C)s4)c4c(N)ncnc43)c(-c3cccc(F)c3)c(=O)n2c1
InChIInChI=1S/C28H25FN8O2S/c1-14(2)39-28-31-11-19(40-28)24-22-25(30)32-13-33-26(22)37(35-24)16(4)23-21(17-6-5-7-18(29)10-17)27(38)36-12-15(3)8-9-20(36)34-23/h5-14,16H,1-4H3,(H2,30,32,33)
InChIKeyRONWSRCMZGGINP-UHFFFAOYSA-N
XLogP5.05
TPSA126.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

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
2-[(1S)-1-[4-amino-3-(2-methoxy-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-methoxy-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 164962281
2-[1-[4-amino-3-(2-methyl-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 164731134
2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one;methane
CID 165107917
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-[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;carbanide;methane;methyl thiohypofluorite;tungsten
CID 165053426
5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile
CID 146421346
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-chloro-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 146420775
2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 146421355
2-[(1S)-1-[4-amino-5-(3-fluoro-4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-7-chloro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 164731141
7-[(1S)-1-[4-amino-3-(2-propan-2-yloxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 168788197
7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166857045
2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one;4-methylbenzenesulfonic acid
CID 89154269

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[1-[4-amino-3-(2-propan-2-yloxy-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 146421378) is 2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(C(C)n3nc(-c4cnc(OC(C)C)s4)c4c(N)ncnc43)c(-c3cccc(F)c3)c(=O)n2c1.
What is the InChIKey of 2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RONWSRCMZGGINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O2S/c1-14(2)39-28-31-11-19(40-28)24-22-25(30)32-13-33-26(22)37(35-24)16(4)23-21(17-6-5-7-18(29)10-17)27(38)36-12-15(3)8-9-20(36)34-23/h5-14,16H,1-4H3,(H2,30,32,33).
What are the key properties of 2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 556.63 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(2-propan-2-yloxy-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 146421378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).