9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile

C17H19ClN6 — CID 44574382

IUPAC9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile
SMILESCCCCN1CNc2c(NCc3ccc(Cl)cc3)nc(C#N)nc21
InChIInChI=1S/C17H19ClN6/c1-2-3-8-24-11-21-15-16(22-14(9-19)23-17(15)24)20-10-12-4-6-13(18)7-5-12/h4-7,21H,2-3,8,10-11H2,1H3,(H,20,22,23)
InChIKeyYZIUJSOXLIJXSL-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.60
Rot. Bonds6

About 9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile

9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile (PubChem CID 44574382) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is 9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile.

Molecular Properties

Compound Name9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile
PubChem CID44574382
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC Name9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile
SMILESCCCCN1CNc2c(NCc3ccc(Cl)cc3)nc(C#N)nc21
InChIInChI=1S/C17H19ClN6/c1-2-3-8-24-11-21-15-16(22-14(9-19)23-17(15)24)20-10-12-4-6-13(18)7-5-12/h4-7,21H,2-3,8,10-11H2,1H3,(H,20,22,23)
InChIKeyYZIUJSOXLIJXSL-UHFFFAOYSA-N
XLogP3.60
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

n4-Benzyl-6-chloropyrimidine-4,5-diamine
CID 258596
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
9-benzyl-6-{[(3,4-dichlorophenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24776569
9-butyl-6-{[(4-chlorophenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24777048
9-butyl-6-{[(3,4-dichlorophenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24777302
3-(2,6-dichlorobenzyl)-N,N-diethyl-3H-purin-6-amine
CID 594493
6-amino-9-benzyl-2-(pentylamino)-7H-purin-8-one
CID 9797417
6-amino-9-benzyl-2-(methylamino)-7H-purin-8-one
CID 9881888
6-amino-9-benzyl-2-(ethylamino)-7H-purin-8-one
CID 9925829
6-amino-9-benzyl-2-(propylamino)-7H-purin-8-one
CID 9948195
6-amino-9-benzyl-2-(butylamino)-7H-purin-8-one
CID 9948674

Frequently Asked Questions

What is the IUPAC name of 9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile?
The IUPAC name of 9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile (CID 44574382) is 9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile.
What is the SMILES notation for 9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile?
The canonical SMILES for 9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile is CCCCN1CNc2c(NCc3ccc(Cl)cc3)nc(C#N)nc21.
What is the InChIKey of 9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile?
The InChIKey is YZIUJSOXLIJXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6/c1-2-3-8-24-11-21-15-16(22-14(9-19)23-17(15)24)20-10-12-4-6-13(18)7-5-12/h4-7,21H,2-3,8,10-11H2,1H3,(H,20,22,23).
What are the key properties of 9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile?
9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile has a molecular weight of 342.83 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-6-[(4-chlorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile is sourced from PubChem (CID 44574382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).