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

C17H17ClN6O — CID 24776565

IUPAC6-[(4-chlorophenyl)methylamino]-9-(4-hydroxybutyl)purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CCCCO)c2n1
InChIInChI=1S/C17H17ClN6O/c18-13-5-3-12(4-6-13)10-20-16-15-17(23-14(9-19)22-16)24(11-21-15)7-1-2-8-25/h3-6,11,25H,1-2,7-8,10H2,(H,20,22,23)
InChIKeyQWXBQVLCGICJIY-UHFFFAOYSA-N
MW356.82 g/mol
LogP2.74
Rot. Bonds7

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

6-[(4-chlorophenyl)methylamino]-9-(4-hydroxybutyl)purine-2-carbonitrile (PubChem CID 24776565) has the molecular formula C17H17ClN6O and a molecular weight of 356.82 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylamino]-9-(4-hydroxybutyl)purine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylamino]-9-(4-hydroxybutyl)purine-2-carbonitrile
PubChem CID24776565
Molecular FormulaC17H17ClN6O
Molecular Weight356.82 g/mol
Exact Mass356.12
IUPAC Name6-[(4-chlorophenyl)methylamino]-9-(4-hydroxybutyl)purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CCCCO)c2n1
InChIInChI=1S/C17H17ClN6O/c18-13-5-3-12(4-6-13)10-20-16-15-17(23-14(9-19)22-16)24(11-21-15)7-1-2-8-25/h3-6,11,25H,1-2,7-8,10H2,(H,20,22,23)
InChIKeyQWXBQVLCGICJIY-UHFFFAOYSA-N
XLogP2.74
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylamino]-9-(4-hydroxybutyl)purine-2-carbonitrile?
The IUPAC name of 6-[(4-chlorophenyl)methylamino]-9-(4-hydroxybutyl)purine-2-carbonitrile (CID 24776565) is 6-[(4-chlorophenyl)methylamino]-9-(4-hydroxybutyl)purine-2-carbonitrile.
What is the SMILES notation for 6-[(4-chlorophenyl)methylamino]-9-(4-hydroxybutyl)purine-2-carbonitrile?
The canonical SMILES for 6-[(4-chlorophenyl)methylamino]-9-(4-hydroxybutyl)purine-2-carbonitrile is N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CCCCO)c2n1.
What is the InChIKey of 6-[(4-chlorophenyl)methylamino]-9-(4-hydroxybutyl)purine-2-carbonitrile?
The InChIKey is QWXBQVLCGICJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O/c18-13-5-3-12(4-6-13)10-20-16-15-17(23-14(9-19)22-16)24(11-21-15)7-1-2-8-25/h3-6,11,25H,1-2,7-8,10H2,(H,20,22,23).
What are the key properties of 6-[(4-chlorophenyl)methylamino]-9-(4-hydroxybutyl)purine-2-carbonitrile?
6-[(4-chlorophenyl)methylamino]-9-(4-hydroxybutyl)purine-2-carbonitrile has a molecular weight of 356.82 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylamino]-9-(4-hydroxybutyl)purine-2-carbonitrile is sourced from PubChem (CID 24776565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).