methyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate

C15H14N6O3 — CID 24829407

IUPACmethyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(-n2ncc3c(N)ncnc32)cc1
InChIInChI=1S/C15H14N6O3/c1-24-12(22)7-17-15(23)9-2-4-10(5-3-9)21-14-11(6-20-21)13(16)18-8-19-14/h2-6,8H,7H2,1H3,(H,17,23)(H2,16,18,19)
InChIKeyLUYFJZMXYPTBJD-UHFFFAOYSA-N
MW326.32 g/mol
LogP0.30
Rot. Bonds4

About methyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate

methyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate (PubChem CID 24829407) has the molecular formula C15H14N6O3 and a molecular weight of 326.32 g/mol. Its IUPAC name is methyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate
PubChem CID24829407
Molecular FormulaC15H14N6O3
Molecular Weight326.32 g/mol
Exact Mass326.11
IUPAC Namemethyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(-n2ncc3c(N)ncnc32)cc1
InChIInChI=1S/C15H14N6O3/c1-24-12(22)7-17-15(23)9-2-4-10(5-3-9)21-14-11(6-20-21)13(16)18-8-19-14/h2-6,8H,7H2,1H3,(H,17,23)(H2,16,18,19)
InChIKeyLUYFJZMXYPTBJD-UHFFFAOYSA-N
XLogP0.30
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo(3,4-b)pyridine-5-carboxamide
CID 9821178
N,4-dimethyl-3-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzamide
CID 23400214
N-(2-methyl-6-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)benzamide
CID 46237928
6-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)quinazolin-4(3H)-one
CID 135947976
2-(2-Methoxyethyl)-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 137644714
ethyl 4-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
CID 660250
Methyl 3-methyl-2-(3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamido)butanoate
CID 16012516
N-[3-(methylcarbamoyl)phenyl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 9120241
3-[(6-amino-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide
CID 23400141
3-[(6-methoxy-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N,4-dimethylbenzamide
CID 23400156
3-[[1-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 23400159
3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 23400164

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate (CID 24829407) is methyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(-n2ncc3c(N)ncnc32)cc1.
What is the InChIKey of methyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate?
The InChIKey is LUYFJZMXYPTBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3/c1-24-12(22)7-17-15(23)9-2-4-10(5-3-9)21-14-11(6-20-21)13(16)18-8-19-14/h2-6,8H,7H2,1H3,(H,17,23)(H2,16,18,19).
What are the key properties of methyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate?
methyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate has a molecular weight of 326.32 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoyl]amino]acetate is sourced from PubChem (CID 24829407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).