N-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide

C27H23N9O — CID 163740827

IUPACN-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide
SMILESCc1cn(-c2ncnc3nc(-c4ccc(NC(=O)Cc5cc(-c6ccccc6)nn5C)cc4)[nH]c23)cn1
InChIInChI=1S/C27H23N9O/c1-17-14-36(16-30-17)27-24-26(28-15-29-27)33-25(32-24)19-8-10-20(11-9-19)31-23(37)13-21-12-22(34-35(21)2)18-6-4-3-5-7-18/h3-12,14-16H,13H2,1-2H3,(H,31,37)(H,28,29,32,33)
InChIKeyKQFNQEZOSPAYJC-UHFFFAOYSA-N
MW489.54 g/mol
LogP4.10
Rot. Bonds6

About N-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide

N-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide (PubChem CID 163740827) has the molecular formula C27H23N9O and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide
PubChem CID163740827
Molecular FormulaC27H23N9O
Molecular Weight489.54 g/mol
Exact Mass489.20
IUPAC NameN-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide
SMILESCc1cn(-c2ncnc3nc(-c4ccc(NC(=O)Cc5cc(-c6ccccc6)nn5C)cc4)[nH]c23)cn1
InChIInChI=1S/C27H23N9O/c1-17-14-36(16-30-17)27-24-26(28-15-29-27)33-25(32-24)19-8-10-20(11-9-19)31-23(37)13-21-12-22(34-35(21)2)18-6-4-3-5-7-18/h3-12,14-16H,13H2,1-2H3,(H,31,37)(H,28,29,32,33)
InChIKeyKQFNQEZOSPAYJC-UHFFFAOYSA-N
XLogP4.10
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide?
The IUPAC name of N-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide (CID 163740827) is N-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide.
What is the SMILES notation for N-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide?
The canonical SMILES for N-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide is Cc1cn(-c2ncnc3nc(-c4ccc(NC(=O)Cc5cc(-c6ccccc6)nn5C)cc4)[nH]c23)cn1.
What is the InChIKey of N-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide?
The InChIKey is KQFNQEZOSPAYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N9O/c1-17-14-36(16-30-17)27-24-26(28-15-29-27)33-25(32-24)19-8-10-20(11-9-19)31-23(37)13-21-12-22(34-35(21)2)18-6-4-3-5-7-18/h3-12,14-16H,13H2,1-2H3,(H,31,37)(H,28,29,32,33).
What are the key properties of N-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide?
N-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide has a molecular weight of 489.54 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(4-methylimidazol-1-yl)-7H-purin-8-yl]phenyl]-2-(1-methyl-3-phenylpyrazol-5-yl)acetamide is sourced from PubChem (CID 163740827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).