6-[(4-chlorophenyl)methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile

C16H15ClN6O — CID 24778444

IUPAC6-[(4-chlorophenyl)methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CCCO)c2n1
InChIInChI=1S/C16H15ClN6O/c17-12-4-2-11(3-5-12)9-19-15-14-16(22-13(8-18)21-15)23(10-20-14)6-1-7-24/h2-5,10,24H,1,6-7,9H2,(H,19,21,22)
InChIKeyYUWVGFWHMXEGHR-UHFFFAOYSA-N
MW342.79 g/mol
LogP2.35
Rot. Bonds6

About 6-[(4-chlorophenyl)methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile

6-[(4-chlorophenyl)methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile (PubChem CID 24778444) has the molecular formula C16H15ClN6O and a molecular weight of 342.79 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile
PubChem CID24778444
Molecular FormulaC16H15ClN6O
Molecular Weight342.79 g/mol
Exact Mass342.10
IUPAC Name6-[(4-chlorophenyl)methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CCCO)c2n1
InChIInChI=1S/C16H15ClN6O/c17-12-4-2-11(3-5-12)9-19-15-14-16(22-13(8-18)21-15)23(10-20-14)6-1-7-24/h2-5,10,24H,1,6-7,9H2,(H,19,21,22)
InChIKeyYUWVGFWHMXEGHR-UHFFFAOYSA-N
XLogP2.35
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile?
The IUPAC name of 6-[(4-chlorophenyl)methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile (CID 24778444) is 6-[(4-chlorophenyl)methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile.
What is the SMILES notation for 6-[(4-chlorophenyl)methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile?
The canonical SMILES for 6-[(4-chlorophenyl)methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile is N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(CCCO)c2n1.
What is the InChIKey of 6-[(4-chlorophenyl)methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile?
The InChIKey is YUWVGFWHMXEGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O/c17-12-4-2-11(3-5-12)9-19-15-14-16(22-13(8-18)21-15)23(10-20-14)6-1-7-24/h2-5,10,24H,1,6-7,9H2,(H,19,21,22).
What are the key properties of 6-[(4-chlorophenyl)methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile?
6-[(4-chlorophenyl)methylamino]-9-(3-hydroxypropyl)purine-2-carbonitrile has a molecular weight of 342.79 g/mol, XLogP of 2.35, 6 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-(3-hydroxypropyl)purine-2-carbonitrile is sourced from PubChem (CID 24778444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).