7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile

C27H27ClN6O2 — CID 118558935

IUPAC7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile
SMILESCc1ccc(OCCO)c(-c2nc3nc(C#N)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H27ClN6O2/c1-16-3-10-22(36-12-11-35)21(13-16)27-33-26-24(34(27)15-18-4-8-20(28)9-5-18)25(31-23(14-29)32-26)30-17(2)19-6-7-19/h3-5,8-10,13,17,19,35H,6-7,11-12,15H2,1-2H3,(H,30,31,32)/t17-/m1/s1
InChIKeyWITDOHPNLHWDOR-QGZVFWFLSA-N
MW503.01 g/mol
LogP4.96
Rot. Bonds9

About 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile

7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile (PubChem CID 118558935) has the molecular formula C27H27ClN6O2 and a molecular weight of 503.01 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile
PubChem CID118558935
Molecular FormulaC27H27ClN6O2
Molecular Weight503.01 g/mol
Exact Mass502.19
IUPAC Name7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile
SMILESCc1ccc(OCCO)c(-c2nc3nc(C#N)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H27ClN6O2/c1-16-3-10-22(36-12-11-35)21(13-16)27-33-26-24(34(27)15-18-4-8-20(28)9-5-18)25(31-23(14-29)32-26)30-17(2)19-6-7-19/h3-5,8-10,13,17,19,35H,6-7,11-12,15H2,1-2H3,(H,30,31,32)/t17-/m1/s1
InChIKeyWITDOHPNLHWDOR-QGZVFWFLSA-N
XLogP4.96
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.01
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol
CID 118558789
7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile
CID 90318533
2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine
CID 90318492
methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate
CID 90325373
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile
CID 90318633
8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558843
8-(4-bromo-2-methylphenyl)-6-(1-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318163
8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid
CID 90318765
6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558695
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
[4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol
CID 118566473

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile (CID 118558935) is 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile is Cc1ccc(OCCO)c(-c2nc3nc(C#N)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile?
The InChIKey is WITDOHPNLHWDOR-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H27ClN6O2/c1-16-3-10-22(36-12-11-35)21(13-16)27-33-26-24(34(27)15-18-4-8-20(28)9-5-18)25(31-23(14-29)32-26)30-17(2)19-6-7-19/h3-5,8-10,13,17,19,35H,6-7,11-12,15H2,1-2H3,(H,30,31,32)/t17-/m1/s1.
What are the key properties of 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile?
7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile has a molecular weight of 503.01 g/mol, XLogP of 4.96, 9 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-[[(1R)-1-cyclopropylethyl]amino]-8-[2-(2-hydroxyethoxy)-5-methylphenyl]purine-2-carbonitrile is sourced from PubChem (CID 118558935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).