1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one

C27H22N8O — CID 157271295

IUPAC1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one
SMILESCc1cn(-c2ncnc3nc(-c4ccc(CC(=O)Cc5cc(-c6ccccc6)n[nH]5)cc4)[nH]c23)cn1
InChIInChI=1S/C27H22N8O/c1-17-14-35(16-30-17)27-24-26(28-15-29-27)32-25(31-24)20-9-7-18(8-10-20)11-22(36)12-21-13-23(34-33-21)19-5-3-2-4-6-19/h2-10,13-16H,11-12H2,1H3,(H,33,34)(H,28,29,31,32)
InChIKeyQJLOEMLCWKUAJT-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.26
Rot. Bonds7

About 1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one

1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one (PubChem CID 157271295) has the molecular formula C27H22N8O and a molecular weight of 474.53 g/mol. Its IUPAC name is 1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one
PubChem CID157271295
Molecular FormulaC27H22N8O
Molecular Weight474.53 g/mol
Exact Mass474.19
IUPAC Name1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one
SMILESCc1cn(-c2ncnc3nc(-c4ccc(CC(=O)Cc5cc(-c6ccccc6)n[nH]5)cc4)[nH]c23)cn1
InChIInChI=1S/C27H22N8O/c1-17-14-35(16-30-17)27-24-26(28-15-29-27)32-25(31-24)20-9-7-18(8-10-20)11-22(36)12-21-13-23(34-33-21)19-5-3-2-4-6-19/h2-10,13-16H,11-12H2,1H3,(H,33,34)(H,28,29,31,32)
InChIKeyQJLOEMLCWKUAJT-UHFFFAOYSA-N
XLogP4.26
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1,2-oxazol-5-yl)propan-2-one
CID 159886432
N-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide
CID 163740827
2-(1-methyl-3-phenylpyrazol-5-yl)-N-[4-(6-morpholin-4-yl-7H-purin-8-yl)phenyl]acetamide
CID 163751772
4-methyl-2-[4-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]phenyl]-1H-pyrimidin-6-one
CID 135906353
N-benzyl-8-(4-phenylphenyl)-7H-purin-6-amine
CID 59408936
N-[4-(4-methylimidazol-1-yl)phenyl]-2-phenylacetamide
CID 139426275
N-[4-[4-[2-[5-[5-[2-[4-(6-morpholin-4-yl-7H-purin-8-yl)anilino]-2-oxoethyl]-1H-pyrazol-3-yl]-2-pyridinyl]morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-(3-pyridin-3-yl-1H-pyrazol-5-yl)acetamide
CID 167040161
N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
CID 136944848
6-chloro-8-phenyl-7H-purine
CID 15363167
1-[4-(5-morpholin-4-ylimidazo[1,2-a]pyridin-2-yl)phenyl]-3-(3-pyridin-4-yl-1H-pyrazol-5-yl)propan-2-one
CID 158532596
1-(2,6-dimethyl-4-pyridinyl)-3-phenylpropan-2-one
CID 141325078
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]acetic acid
CID 82392813

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one?
The IUPAC name of 1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one (CID 157271295) is 1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one.
What is the SMILES notation for 1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one?
The canonical SMILES for 1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one is Cc1cn(-c2ncnc3nc(-c4ccc(CC(=O)Cc5cc(-c6ccccc6)n[nH]5)cc4)[nH]c23)cn1.
What is the InChIKey of 1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one?
The InChIKey is QJLOEMLCWKUAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O/c1-17-14-35(16-30-17)27-24-26(28-15-29-27)32-25(31-24)20-9-7-18(8-10-20)11-22(36)12-21-13-23(34-33-21)19-5-3-2-4-6-19/h2-10,13-16H,11-12H2,1H3,(H,33,34)(H,28,29,31,32).
What are the key properties of 1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one?
1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one has a molecular weight of 474.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-3-(3-phenyl-1H-pyrazol-5-yl)propan-2-one is sourced from PubChem (CID 157271295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).