9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile

C20H14Cl2N6 — CID 24776569

IUPAC9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H14Cl2N6/c21-15-7-6-14(8-16(15)22)10-24-19-18-20(27-17(9-23)26-19)28(12-25-18)11-13-4-2-1-3-5-13/h1-8,12H,10-11H2,(H,24,26,27)
InChIKeyLDNVKJRESPSQKU-UHFFFAOYSA-N
MW409.28 g/mol
LogP4.67
Rot. Bonds5

About 9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile

9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile (PubChem CID 24776569) has the molecular formula C20H14Cl2N6 and a molecular weight of 409.28 g/mol. Its IUPAC name is 9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile.

Molecular Properties

Compound Name9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile
PubChem CID24776569
Molecular FormulaC20H14Cl2N6
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Name9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H14Cl2N6/c21-15-7-6-14(8-16(15)22)10-24-19-18-20(27-17(9-23)26-19)28(12-25-18)11-13-4-2-1-3-5-13/h1-8,12H,10-11H2,(H,24,26,27)
InChIKeyLDNVKJRESPSQKU-UHFFFAOYSA-N
XLogP4.67
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Arprinocid
CID 41574
2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine
CID 3543
9-(Phenylmethyl)-9H-purin-6-amine
CID 20262
1-(6-{[(3,4-dichlorophenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)-3-methylpent-1-yn-3-ol
CID 6538960
1-(6-{[(4-chlorophenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)-3-methylpent-1-yn-3-ol
CID 6538961
2-(4-chlorophenyl)-6-phenyl-9H-purine
CID 11529627
2,6-bis(4-chlorophenyl)-9H-purine
CID 11660141
(4-chlorophenyl)[4-(9H-purin-6-yl)phenyl]methanamine
CID 16657945
9-(4-chlorophenyl)-N-cyclohexyl-8-(2,4-dichlorophenyl)-9H-purin-6-amine
CID 25190876
9-[(2,6-dichlorophenyl)methyl]-N,N-diethylpurin-6-amine
CID 594510
9-benzyl-6-chloro-9H-purine
CID 230631
9-benzyl-6-{[(4-fluorophenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24776564

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile?
The IUPAC name of 9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile (CID 24776569) is 9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile.
What is the SMILES notation for 9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile?
The canonical SMILES for 9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile is N#Cc1nc(NCc2ccc(Cl)c(Cl)c2)c2ncn(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile?
The InChIKey is LDNVKJRESPSQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N6/c21-15-7-6-14(8-16(15)22)10-24-19-18-20(27-17(9-23)26-19)28(12-25-18)11-13-4-2-1-3-5-13/h1-8,12H,10-11H2,(H,24,26,27).
What are the key properties of 9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile?
9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile has a molecular weight of 409.28 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile is sourced from PubChem (CID 24776569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).