6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile

C18H17Cl2N5O — CID 171351992

IUPAC6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile
SMILESN#Cc1nc(Cc2ccc(Cl)c(Cl)c2)c2ncn(CCCCCO)c2n1
InChIInChI=1S/C18H17Cl2N5O/c19-13-5-4-12(8-14(13)20)9-15-17-18(24-16(10-21)23-15)25(11-22-17)6-2-1-3-7-26/h4-5,8,11,26H,1-3,6-7,9H2
InChIKeySRIDDOLPSXGHPB-UHFFFAOYSA-N
MW390.27 g/mol
LogP3.76
Rot. Bonds7

About 6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile

6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile (PubChem CID 171351992) has the molecular formula C18H17Cl2N5O and a molecular weight of 390.27 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile
PubChem CID171351992
Molecular FormulaC18H17Cl2N5O
Molecular Weight390.27 g/mol
Exact Mass389.08
IUPAC Name6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile
SMILESN#Cc1nc(Cc2ccc(Cl)c(Cl)c2)c2ncn(CCCCCO)c2n1
InChIInChI=1S/C18H17Cl2N5O/c19-13-5-4-12(8-14(13)20)9-15-17-18(24-16(10-21)23-15)25(11-22-17)6-2-1-3-7-26/h4-5,8,11,26H,1-3,6-7,9H2
InChIKeySRIDDOLPSXGHPB-UHFFFAOYSA-N
XLogP3.76
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile?
The IUPAC name of 6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile (CID 171351992) is 6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile.
What is the SMILES notation for 6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile?
The canonical SMILES for 6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile is N#Cc1nc(Cc2ccc(Cl)c(Cl)c2)c2ncn(CCCCCO)c2n1.
What is the InChIKey of 6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile?
The InChIKey is SRIDDOLPSXGHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O/c19-13-5-4-12(8-14(13)20)9-15-17-18(24-16(10-21)23-15)25(11-22-17)6-2-1-3-7-26/h4-5,8,11,26H,1-3,6-7,9H2.
What are the key properties of 6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile?
6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile has a molecular weight of 390.27 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenyl)methyl]-9-(5-hydroxypentyl)purine-2-carbonitrile is sourced from PubChem (CID 171351992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).