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

C27H22ClFN8O2S — CID 168788197

IUPAC7-[(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
SMILESCC(C)Oc1ncc(-c2nn([C@@H](C)c3cc4scc(Cl)n4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cn1
InChIInChI=1S/C27H22ClFN8O2S/c1-13(2)39-27-31-9-16(10-32-27)23-22-24(30)33-12-34-25(22)37(35-23)14(3)18-8-20-36(19(28)11-40-20)26(38)21(18)15-5-4-6-17(29)7-15/h4-14H,1-3H3,(H2,30,33,34)/t14-/m0/s1
InChIKeyHCJGGHUEKZPVTR-AWEZNQCLSA-N
MW577.05 g/mol
LogP5.40
Rot. Bonds6

About 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

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 (PubChem CID 168788197) has the molecular formula C27H22ClFN8O2S and a molecular weight of 577.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID168788197
Molecular FormulaC27H22ClFN8O2S
Molecular Weight577.05 g/mol
Exact Mass576.13
IUPAC Name7-[(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
SMILESCC(C)Oc1ncc(-c2nn([C@@H](C)c3cc4scc(Cl)n4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cn1
InChIInChI=1S/C27H22ClFN8O2S/c1-13(2)39-27-31-9-16(10-32-27)23-22-24(30)33-12-34-25(22)37(35-23)14(3)18-8-20-36(19(28)11-40-20)26(38)21(18)15-5-4-6-17(29)7-15/h4-14H,1-3H3,(H2,30,33,34)/t14-/m0/s1
InChIKeyHCJGGHUEKZPVTR-AWEZNQCLSA-N
XLogP5.40
TPSA126.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500577.05
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

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
N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide
CID 168788187
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 74223036
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-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 90029858
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 72706820
N-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide
CID 168788170
7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 167431856
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
N-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide
CID 166857035
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
2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 136593379

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ncc(-c2nn([C@@H](C)c3cc4scc(Cl)n4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cn1.
What is the InChIKey of 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?
The InChIKey is HCJGGHUEKZPVTR-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H22ClFN8O2S/c1-13(2)39-27-31-9-16(10-32-27)23-22-24(30)33-12-34-25(22)37(35-23)14(3)18-8-20-36(19(28)11-40-20)26(38)21(18)15-5-4-6-17(29)7-15/h4-14H,1-3H3,(H2,30,33,34)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 577.05 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168788197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).