7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile

C28H29ClN6O2 — CID 90318533

IUPAC7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile
SMILESCc1ccc(OCCCO)c(-c2nc3nc(C#N)nc(NCCC4CC4)c3n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C28H29ClN6O2/c1-18-3-10-23(37-14-2-13-36)22(15-18)28-34-27-25(35(28)17-20-6-8-21(29)9-7-20)26(32-24(16-30)33-27)31-12-11-19-4-5-19/h3,6-10,15,19,36H,2,4-5,11-14,17H2,1H3,(H,31,32,33)
InChIKeyPALFFERRKFUFNO-UHFFFAOYSA-N
MW517.03 g/mol
LogP5.35
Rot. Bonds11

About 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile

7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile (PubChem CID 90318533) has the molecular formula C28H29ClN6O2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile
PubChem CID90318533
Molecular FormulaC28H29ClN6O2
Molecular Weight517.03 g/mol
Exact Mass516.20
IUPAC Name7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile
SMILESCc1ccc(OCCCO)c(-c2nc3nc(C#N)nc(NCCC4CC4)c3n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C28H29ClN6O2/c1-18-3-10-23(37-14-2-13-36)22(15-18)28-34-27-25(35(28)17-20-6-8-21(29)9-7-20)26(32-24(16-30)33-27)31-12-11-19-4-5-19/h3,6-10,15,19,36H,2,4-5,11-14,17H2,1H3,(H,31,32,33)
InChIKeyPALFFERRKFUFNO-UHFFFAOYSA-N
XLogP5.35
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile
CID 118558935
methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate
CID 90318095
methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate
CID 90317877
3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol
CID 118558789
8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318113
methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate
CID 90325373
2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine
CID 90318492
8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318402
8-(2-chloroethyl)-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318338
8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558843
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile
CID 90318633
8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid
CID 90318278

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile (CID 90318533) is 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile is Cc1ccc(OCCCO)c(-c2nc3nc(C#N)nc(NCCC4CC4)c3n2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile?
The InChIKey is PALFFERRKFUFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O2/c1-18-3-10-23(37-14-2-13-36)22(15-18)28-34-27-25(35(28)17-20-6-8-21(29)9-7-20)26(32-24(16-30)33-27)31-12-11-19-4-5-19/h3,6-10,15,19,36H,2,4-5,11-14,17H2,1H3,(H,31,32,33).
What are the key properties of 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile?
7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile has a molecular weight of 517.03 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile is sourced from PubChem (CID 90318533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).