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

C26H22FN9OS — CID 146422152

IUPAC2-[(1R)-1-[4-amino-3-[2-(methylamino)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCNc1ncc(-c2nn([C@H](C)c3nc4ccc(C)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1
InChIInChI=1S/C26H22FN9OS/c1-13-7-8-18-33-21(19(25(37)35(18)11-13)15-5-4-6-16(27)9-15)14(2)36-24-20(23(28)31-12-32-24)22(34-36)17-10-30-26(29-3)38-17/h4-12,14H,1-3H3,(H,29,30)(H2,28,31,32)/t14-/m1/s1
InChIKeyLGOOCQWRLNUCND-CQSZACIVSA-N
MW527.59 g/mol
LogP4.31
Rot. Bonds5

About 2-[(1R)-1-[4-amino-3-[2-(methylamino)-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-[(1R)-1-[4-amino-3-[2-(methylamino)-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 146422152) has the molecular formula C26H22FN9OS and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[(1R)-1-[4-amino-3-[2-(methylamino)-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-[(1R)-1-[4-amino-3-[2-(methylamino)-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 CID146422152
Molecular FormulaC26H22FN9OS
Molecular Weight527.59 g/mol
Exact Mass527.17
IUPAC Name2-[(1R)-1-[4-amino-3-[2-(methylamino)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCNc1ncc(-c2nn([C@H](C)c3nc4ccc(C)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1
InChIInChI=1S/C26H22FN9OS/c1-13-7-8-18-33-21(19(25(37)35(18)11-13)15-5-4-6-16(27)9-15)14(2)36-24-20(23(28)31-12-32-24)22(34-36)17-10-30-26(29-3)38-17/h4-12,14H,1-3H3,(H,29,30)(H2,28,31,32)/t14-/m1/s1
InChIKeyLGOOCQWRLNUCND-CQSZACIVSA-N
XLogP4.31
TPSA128.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[(1R)-1-[4-amino-3-[2-(methylamino)-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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-amino-3-[2-(methylamino)-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-[(1R)-1-[4-amino-3-[2-(methylamino)-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 146422152) is 2-[(1R)-1-[4-amino-3-[2-(methylamino)-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-[(1R)-1-[4-amino-3-[2-(methylamino)-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-[(1R)-1-[4-amino-3-[2-(methylamino)-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 CNc1ncc(-c2nn([C@H](C)c3nc4ccc(C)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1.
What is the InChIKey of 2-[(1R)-1-[4-amino-3-[2-(methylamino)-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 LGOOCQWRLNUCND-CQSZACIVSA-N. The full InChI is InChI=1S/C26H22FN9OS/c1-13-7-8-18-33-21(19(25(37)35(18)11-13)15-5-4-6-16(27)9-15)14(2)36-24-20(23(28)31-12-32-24)22(34-36)17-10-30-26(29-3)38-17/h4-12,14H,1-3H3,(H,29,30)(H2,28,31,32)/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-amino-3-[2-(methylamino)-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-[(1R)-1-[4-amino-3-[2-(methylamino)-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 527.59 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-amino-3-[2-(methylamino)-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 146422152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).