9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile

C17H20N6O — CID 44573846

IUPAC9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile
SMILESCc1ccc(CNc2nc(C#N)nc3c2NCN3CCCO)cc1
InChIInChI=1S/C17H20N6O/c1-12-3-5-13(6-4-12)10-19-16-15-17(22-14(9-18)21-16)23(11-20-15)7-2-8-24/h3-6,20,24H,2,7-8,10-11H2,1H3,(H,19,21,22)
InChIKeyZTBSTPRUQFOIOC-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.84
Rot. Bonds6

About 9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile

9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile (PubChem CID 44573846) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile.

Molecular Properties

Compound Name9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile
PubChem CID44573846
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile
SMILESCc1ccc(CNc2nc(C#N)nc3c2NCN3CCCO)cc1
InChIInChI=1S/C17H20N6O/c1-12-3-5-13(6-4-12)10-19-16-15-17(22-14(9-18)21-16)23(11-20-15)7-2-8-24/h3-6,20,24H,2,7-8,10-11H2,1H3,(H,19,21,22)
InChIKeyZTBSTPRUQFOIOC-UHFFFAOYSA-N
XLogP1.84
TPSA97.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile?
The IUPAC name of 9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile (CID 44573846) is 9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile.
What is the SMILES notation for 9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile?
The canonical SMILES for 9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile is Cc1ccc(CNc2nc(C#N)nc3c2NCN3CCCO)cc1.
What is the InChIKey of 9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile?
The InChIKey is ZTBSTPRUQFOIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-12-3-5-13(6-4-12)10-19-16-15-17(22-14(9-18)21-16)23(11-20-15)7-2-8-24/h3-6,20,24H,2,7-8,10-11H2,1H3,(H,19,21,22).
What are the key properties of 9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile?
9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile has a molecular weight of 324.39 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxypropyl)-6-[(4-methylphenyl)methylamino]-7,8-dihydropurine-2-carbonitrile is sourced from PubChem (CID 44573846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).