2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide

C24H22N8O2 — CID 57474599

IUPAC2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide
SMILESCc1nc(-c2ccc(-c3nc(C(N)=O)c4[nH]c(=O)n(-c5ccccc5C(C)C)c4n3)cc2)n[nH]1
InChIInChI=1S/C24H22N8O2/c1-12(2)16-6-4-5-7-17(16)32-23-19(28-24(32)34)18(20(25)33)27-21(29-23)14-8-10-15(11-9-14)22-26-13(3)30-31-22/h4-12H,1-3H3,(H2,25,33)(H,28,34)(H,26,30,31)
InChIKeyWVOFKVNZEAXIKU-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.09
Rot. Bonds5

About 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide

2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide (PubChem CID 57474599) has the molecular formula C24H22N8O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide
PubChem CID57474599
Molecular FormulaC24H22N8O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide
SMILESCc1nc(-c2ccc(-c3nc(C(N)=O)c4[nH]c(=O)n(-c5ccccc5C(C)C)c4n3)cc2)n[nH]1
InChIInChI=1S/C24H22N8O2/c1-12(2)16-6-4-5-7-17(16)32-23-19(28-24(32)34)18(20(25)33)27-21(29-23)14-8-10-15(11-9-14)22-26-13(3)30-31-22/h4-12H,1-3H3,(H2,25,33)(H,28,34)(H,26,30,31)
InChIKeyWVOFKVNZEAXIKU-UHFFFAOYSA-N
XLogP3.09
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide with MolForge

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Related Compounds

2-(1H-imidazo[4,5-b]pyridin-6-yl)-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide
CID 57474743
9-(2-fluorophenyl)-8-oxo-2-[4-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide
CID 16822566
9-(2-fluorophenyl)-8-oxo-2-propan-2-yl-7H-purine-6-carboxamide
CID 7519646
6-amino-2-[4-(1H-imidazol-2-yl)phenyl]-9-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 141403068
9-(2,4-dimethoxyphenyl)-2-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7267838
2-(3-hydroxyphenyl)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 7196943
2,9-bis(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 20960109
2-(3,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603281
2-(3-hydroxyphenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 23603381
9-(3,4-dimethoxyphenyl)-8-oxo-2-phenyl-7H-purine-6-carboxamide
CID 16810176
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid
CID 68895817
9-(4-methylphenyl)-8-oxo-2-pyridin-3-yl-7H-purine-6-carboxamide
CID 20960079

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide?
The IUPAC name of 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide (CID 57474599) is 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide.
What is the SMILES notation for 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide?
The canonical SMILES for 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide is Cc1nc(-c2ccc(-c3nc(C(N)=O)c4[nH]c(=O)n(-c5ccccc5C(C)C)c4n3)cc2)n[nH]1.
What is the InChIKey of 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide?
The InChIKey is WVOFKVNZEAXIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O2/c1-12(2)16-6-4-5-7-17(16)32-23-19(28-24(32)34)18(20(25)33)27-21(29-23)14-8-10-15(11-9-14)22-26-13(3)30-31-22/h4-12H,1-3H3,(H2,25,33)(H,28,34)(H,26,30,31).
What are the key properties of 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide?
2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-8-oxo-9-(2-propan-2-ylphenyl)-7H-purine-6-carboxamide is sourced from PubChem (CID 57474599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).