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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Related Compounds

Cambritaxestat
CID 122199235
9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
CID 5289227
1-(6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)-3-methylpent-1-yn-3-ol
CID 6538932
1-{6-[(4-ethoxybenzyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538949
Cvt-313
CID 6918386
2,6-Bis(4-methoxyphenyl)purine
CID 11493677
2-(4-methoxyphenyl)-6-phenyl-9H-purine
CID 11536774
9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine
CID 5289228
6-Chloro-N-methyl-2-[4-[2-(4-morpholinyl)ethoxy]phenyl]-3H-imidazo[4,5-b]pyridin-7-amine
CID 10023121
9-cyclopentyl-6-{[(4-methoxyphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778054
9-benzyl-6-{[(4-methoxyphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778318
9-butyl-6-{[(4-methoxyphenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778439

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).