2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide

C26H26N8O2 — CID 129139967

IUPAC2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(N)=O)n(C)n3)cc1)c(=O)n2C
InChIInChI=1S/C26H26N8O2/c1-15(2)18-7-5-6-8-19(18)23-28-13-20-24(30-23)34(26(36)32(20)3)14-16-9-11-17(12-10-16)22-29-25(21(27)35)33(4)31-22/h5-13,15H,14H2,1-4H3,(H2,27,35)
InChIKeyPCDASJUPSYGQTR-UHFFFAOYSA-N
MW482.55 g/mol
LogP2.86
Rot. Bonds6

About 2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide

2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 129139967) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID129139967
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(N)=O)n(C)n3)cc1)c(=O)n2C
InChIInChI=1S/C26H26N8O2/c1-15(2)18-7-5-6-8-19(18)23-28-13-20-24(30-23)34(26(36)32(20)3)14-16-9-11-17(12-10-16)22-29-25(21(27)35)33(4)31-22/h5-13,15H,14H2,1-4H3,(H2,27,35)
InChIKeyPCDASJUPSYGQTR-UHFFFAOYSA-N
XLogP2.86
TPSA126.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide (CID 129139967) is 2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(N)=O)n(C)n3)cc1)c(=O)n2C.
What is the InChIKey of 2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is PCDASJUPSYGQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-15(2)18-7-5-6-8-19(18)23-28-13-20-24(30-23)34(26(36)32(20)3)14-16-9-11-17(12-10-16)22-29-25(21(27)35)33(4)31-22/h5-13,15H,14H2,1-4H3,(H2,27,35).
What are the key properties of 2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide?
2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 482.55 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 129139967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).