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

C52H44F4N16O4S2 — CID 164962281

IUPAC2-[(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
SMILESC.C.COc1ncc(-c2nn([C@@H](C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1.COc1ncc(-c2nn([C@H](C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1
InChIInChI=1S/2C25H18F2N8O2S.2CH4/c2*1-12(35-23-19(22(28)30-11-31-23)21(33-35)16-9-29-25(37-2)38-16)20-18(13-4-3-5-14(26)8-13)24(36)34-10-15(27)6-7-17(34)32-20;;/h2*3-12H,1-2H3,(H2,28,30,31);2*1H4/t2*12-;;/m10../s1
InChIKeyBZRMJXMNCCSUEK-VUIMEFRESA-N
MW1097.16 g/mol
LogP9.48
Rot. Bonds10

About 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

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 (PubChem CID 164962281) has the molecular formula C52H44F4N16O4S2 and a molecular weight of 1097.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID164962281
Molecular FormulaC52H44F4N16O4S2
Molecular Weight1097.16 g/mol
Exact Mass1096.31
IUPAC Name2-[(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
SMILESC.C.COc1ncc(-c2nn([C@@H](C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1.COc1ncc(-c2nn([C@H](C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1
InChIInChI=1S/2C25H18F2N8O2S.2CH4/c2*1-12(35-23-19(22(28)30-11-31-23)21(33-35)16-9-29-25(37-2)38-16)20-18(13-4-3-5-14(26)8-13)24(36)34-10-15(27)6-7-17(34)32-20;;/h2*3-12H,1-2H3,(H2,28,30,31);2*1H4/t2*12-;;/m10../s1
InChIKeyBZRMJXMNCCSUEK-VUIMEFRESA-N
XLogP9.48
TPSA252.22 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.16
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.COc1ncc(-c2nn([C@@H](C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1.COc1ncc(-c2nn([C@H](C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1.
What is the InChIKey of 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?
The InChIKey is BZRMJXMNCCSUEK-VUIMEFRESA-N. The full InChI is InChI=1S/2C25H18F2N8O2S.2CH4/c2*1-12(35-23-19(22(28)30-11-31-23)21(33-35)16-9-29-25(37-2)38-16)20-18(13-4-3-5-14(26)8-13)24(36)34-10-15(27)6-7-17(34)32-20;;/h2*3-12H,1-2H3,(H2,28,30,31);2*1H4/t2*12-;;/m10../s1.
What are the key properties of 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?
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 has a molecular weight of 1097.16 g/mol, XLogP of 9.48, 10 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-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 is sourced from PubChem (CID 164962281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).