2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide

C22H20N6O3 — CID 155045334

IUPAC2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2C(=O)N(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C22H20N6O3/c1-14(2)19(29)25-21-24-18-17(20(30)26-21)23-13-27(18)22(31)28(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14H,1-2H3,(H2,24,25,26,29,30)
InChIKeySKVYCCVHYCPRCY-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.52
Rot. Bonds4

About 2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide

2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide (PubChem CID 155045334) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide
PubChem CID155045334
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2C(=O)N(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C22H20N6O3/c1-14(2)19(29)25-21-24-18-17(20(30)26-21)23-13-27(18)22(31)28(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14H,1-2H3,(H2,24,25,26,29,30)
InChIKeySKVYCCVHYCPRCY-UHFFFAOYSA-N
XLogP3.52
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide?
The IUPAC name of 2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide (CID 155045334) is 2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide.
What is the SMILES notation for 2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide?
The canonical SMILES for 2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide is CC(C)C(=O)Nc1nc2c(ncn2C(=O)N(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide?
The InChIKey is SKVYCCVHYCPRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-14(2)19(29)25-21-24-18-17(20(30)26-21)23-13-27(18)22(31)28(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14H,1-2H3,(H2,24,25,26,29,30).
What are the key properties of 2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide?
2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide is sourced from PubChem (CID 155045334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).