6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile

C21H17ClN6O — CID 24778445

IUPAC6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile
SMILESCOc1ccc(Cn2cnc3c(NCc4ccc(Cl)cc4)nc(C#N)nc32)cc1
InChIInChI=1S/C21H17ClN6O/c1-29-17-8-4-15(5-9-17)12-28-13-25-19-20(26-18(10-23)27-21(19)28)24-11-14-2-6-16(22)7-3-14/h2-9,13H,11-12H2,1H3,(H,24,26,27)
InChIKeyUWOVVXWNOFSGLE-UHFFFAOYSA-N
MW404.86 g/mol
LogP4.02
Rot. Bonds6

About 6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile

6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile (PubChem CID 24778445) has the molecular formula C21H17ClN6O and a molecular weight of 404.86 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile
PubChem CID24778445
Molecular FormulaC21H17ClN6O
Molecular Weight404.86 g/mol
Exact Mass404.12
IUPAC Name6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile
SMILESCOc1ccc(Cn2cnc3c(NCc4ccc(Cl)cc4)nc(C#N)nc32)cc1
InChIInChI=1S/C21H17ClN6O/c1-29-17-8-4-15(5-9-17)12-28-13-25-19-20(26-18(10-23)27-21(19)28)24-11-14-2-6-16(22)7-3-14/h2-9,13H,11-12H2,1H3,(H,24,26,27)
InChIKeyUWOVVXWNOFSGLE-UHFFFAOYSA-N
XLogP4.02
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile?
The IUPAC name of 6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile (CID 24778445) is 6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile.
What is the SMILES notation for 6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile?
The canonical SMILES for 6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile is COc1ccc(Cn2cnc3c(NCc4ccc(Cl)cc4)nc(C#N)nc32)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile?
The InChIKey is UWOVVXWNOFSGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O/c1-29-17-8-4-15(5-9-17)12-28-13-25-19-20(26-18(10-23)27-21(19)28)24-11-14-2-6-16(22)7-3-14/h2-9,13H,11-12H2,1H3,(H,24,26,27).
What are the key properties of 6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile?
6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile has a molecular weight of 404.86 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile is sourced from PubChem (CID 24778445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).