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

C17H16Cl2N6 — CID 24777302

IUPAC9-butyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile
SMILESCCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
InChIInChI=1S/C17H16Cl2N6/c1-2-3-6-25-10-22-15-16(23-14(8-20)24-17(15)25)21-9-11-4-5-12(18)13(19)7-11/h4-5,7,10H,2-3,6,9H2,1H3,(H,21,23,24)
InChIKeyFSQIUURXINGUNK-UHFFFAOYSA-N
MW375.26 g/mol
LogP4.42
Rot. Bonds6

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

9-butyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile (PubChem CID 24777302) has the molecular formula C17H16Cl2N6 and a molecular weight of 375.26 g/mol. Its IUPAC name is 9-butyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile.

Molecular Properties

Compound Name9-butyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile
PubChem CID24777302
Molecular FormulaC17H16Cl2N6
Molecular Weight375.26 g/mol
Exact Mass374.08
IUPAC Name9-butyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile
SMILESCCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
InChIInChI=1S/C17H16Cl2N6/c1-2-3-6-25-10-22-15-16(23-14(8-20)24-17(15)25)21-9-11-4-5-12(18)13(19)7-11/h4-5,7,10H,2-3,6,9H2,1H3,(H,21,23,24)
InChIKeyFSQIUURXINGUNK-UHFFFAOYSA-N
XLogP4.42
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Arprinocid
CID 41574
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
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
6-{[(4-chlorophenyl)methyl]amino}-9-(4-hydroxybutyl)-9H-purine-2-carbonitrile
CID 24776565
6-{[(4-chlorophenyl)methyl]amino}-9-{[3-(trifluoromethyl)phenyl]methyl}-9H-purine-2-carbonitrile
CID 24776566

Frequently Asked Questions

What is the IUPAC name of 9-butyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile?
The IUPAC name of 9-butyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile (CID 24777302) is 9-butyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile.
What is the SMILES notation for 9-butyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile?
The canonical SMILES for 9-butyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile is CCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21.
What is the InChIKey of 9-butyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile?
The InChIKey is FSQIUURXINGUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N6/c1-2-3-6-25-10-22-15-16(23-14(8-20)24-17(15)25)21-9-11-4-5-12(18)13(19)7-11/h4-5,7,10H,2-3,6,9H2,1H3,(H,21,23,24).
What are the key properties of 9-butyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile?
9-butyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile has a molecular weight of 375.26 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-6-[(3,4-dichlorophenyl)methylamino]purine-2-carbonitrile is sourced from PubChem (CID 24777302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).