2-[(1S)-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 146422151

IUPAC2-[(1S)-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-/m0/s1
InChIKeyLGOOCQWRLNUCND-AWEZNQCLSA-N
MW527.59 g/mol
LogP4.31
Rot. Bonds5

About 2-[(1S)-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-[(1S)-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 146422151) has the molecular formula C26H22FN9OS and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[(1S)-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-[(1S)-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 CID146422151
Molecular FormulaC26H22FN9OS
Molecular Weight527.59 g/mol
Exact Mass527.17
IUPAC Name2-[(1S)-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-/m0/s1
InChIKeyLGOOCQWRLNUCND-AWEZNQCLSA-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-[(1S)-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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Related Compounds

2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-4-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003714
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003719
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-5-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004022
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 118537095
N-(6-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-4-methyl-2-(pyridin-3-yl)thiazole-5-carboxamide
CID 118539013
1-propan-2-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 17406258
2-Phenyl-1-[4-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53322268
3-[[[4-(6-Methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzamide
CID 70684848
4-[[[4-(6-Methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzamide
CID 70689070
3-[[[5-(6-Methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-yl]amino]methyl]benzamide
CID 70697402
(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 73353863
1-Ethyl-3-[4-isopropyl-5-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)thiazolo[5,4-b]pyridin-2-yl]urea
CID 76321433

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-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-[(1S)-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 146422151) is 2-[(1S)-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-[(1S)-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-[(1S)-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-[(1S)-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-AWEZNQCLSA-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-/m0/s1.
What are the key properties of 2-[(1S)-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-[(1S)-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-[(1S)-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 146422151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).