9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide

C21H25N5O2 — CID 20960068

IUPAC9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide
SMILESCC(C)c1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(C4CCCCC4)c3n2)cc1
InChIInChI=1S/C21H25N5O2/c1-12(2)13-8-10-14(11-9-13)19-23-16(18(22)27)17-20(25-19)26(21(28)24-17)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3,(H2,22,27)(H,24,28)
InChIKeyMFDQYMLRULGRKE-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.51
Rot. Bonds4

About 9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide

9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide (PubChem CID 20960068) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide
PubChem CID20960068
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide
SMILESCC(C)c1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(C4CCCCC4)c3n2)cc1
InChIInChI=1S/C21H25N5O2/c1-12(2)13-8-10-14(11-9-13)19-23-16(18(22)27)17-20(25-19)26(21(28)24-17)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3,(H2,22,27)(H,24,28)
InChIKeyMFDQYMLRULGRKE-UHFFFAOYSA-N
XLogP3.51
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide?
The IUPAC name of 9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide (CID 20960068) is 9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide.
What is the SMILES notation for 9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide?
The canonical SMILES for 9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide is CC(C)c1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(C4CCCCC4)c3n2)cc1.
What is the InChIKey of 9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide?
The InChIKey is MFDQYMLRULGRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-12(2)13-8-10-14(11-9-13)19-23-16(18(22)27)17-20(25-19)26(21(28)24-17)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3,(H2,22,27)(H,24,28).
What are the key properties of 9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide?
9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-8-oxo-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide is sourced from PubChem (CID 20960068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).