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

C26H20F2N8O2S — CID 146420790

IUPAC2-[(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
SMILESCOCc1ncc(-c2nn([C@H](C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1
InChIInChI=1S/C26H20F2N8O2S/c1-13(36-25-21(24(29)31-12-32-25)23(34-36)17-9-30-19(39-17)11-38-2)22-20(14-4-3-5-15(27)8-14)26(37)35-10-16(28)6-7-18(35)33-22/h3-10,12-13H,11H2,1-2H3,(H2,29,31,32)/t13-/m1/s1
InChIKeyCSVOFOWRMGYOLY-CYBMUJFWSA-N
MW546.56 g/mol
LogP4.24
Rot. Bonds6

About 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

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 (PubChem CID 146420790) has the molecular formula C26H20F2N8O2S and a molecular weight of 546.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID146420790
Molecular FormulaC26H20F2N8O2S
Molecular Weight546.56 g/mol
Exact Mass546.14
IUPAC Name2-[(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
SMILESCOCc1ncc(-c2nn([C@H](C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1
InChIInChI=1S/C26H20F2N8O2S/c1-13(36-25-21(24(29)31-12-32-25)23(34-36)17-9-30-19(39-17)11-38-2)22-20(14-4-3-5-15(27)8-14)26(37)35-10-16(28)6-7-18(35)33-22/h3-10,12-13H,11H2,1-2H3,(H2,29,31,32)/t13-/m1/s1
InChIKeyCSVOFOWRMGYOLY-CYBMUJFWSA-N
XLogP4.24
TPSA126.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1ncc(-c2nn([C@H](C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1.
What is the InChIKey of 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?
The InChIKey is CSVOFOWRMGYOLY-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H20F2N8O2S/c1-13(36-25-21(24(29)31-12-32-25)23(34-36)17-9-30-19(39-17)11-38-2)22-20(14-4-3-5-15(27)8-14)26(37)35-10-16(28)6-7-18(35)33-22/h3-10,12-13H,11H2,1-2H3,(H2,29,31,32)/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 546.56 g/mol, XLogP of 4.24, 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-(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 is sourced from PubChem (CID 146420790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).