3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol

C27H29Cl2N5O2 — CID 118558789

IUPAC3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol
SMILESCc1ccc(OCCCO)c(-c2nc3nc(Cl)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H29Cl2N5O2/c1-16-4-11-22(36-13-3-12-35)21(14-16)26-31-25-23(34(26)15-18-5-9-20(28)10-6-18)24(32-27(29)33-25)30-17(2)19-7-8-19/h4-6,9-11,14,17,19,35H,3,7-8,12-13,15H2,1-2H3,(H,30,32,33)/t17-/m1/s1
InChIKeyZVSZOWMSUUSLRM-QGZVFWFLSA-N
MW526.47 g/mol
LogP6.13
Rot. Bonds10

About 3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol

3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol (PubChem CID 118558789) has the molecular formula C27H29Cl2N5O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is 3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol
PubChem CID118558789
Molecular FormulaC27H29Cl2N5O2
Molecular Weight526.47 g/mol
Exact Mass525.17
IUPAC Name3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol
SMILESCc1ccc(OCCCO)c(-c2nc3nc(Cl)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H29Cl2N5O2/c1-16-4-11-22(36-13-3-12-35)21(14-16)26-31-25-23(34(26)15-18-5-9-20(28)10-6-18)24(32-27(29)33-25)30-17(2)19-7-8-19/h4-6,9-11,14,17,19,35H,3,7-8,12-13,15H2,1-2H3,(H,30,32,33)/t17-/m1/s1
InChIKeyZVSZOWMSUUSLRM-QGZVFWFLSA-N
XLogP6.13
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine
CID 90318492
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-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate
CID 90325373
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)purin-6-amine
CID 154076062
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
8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid
CID 90318765
7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123399869
[4-methyl-2-[6-[1-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-8-yl]phenyl]methanol
CID 118566473
6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid
CID 144677946
6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide
CID 123475355

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol?
The IUPAC name of 3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol (CID 118558789) is 3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol.
What is the SMILES notation for 3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol?
The canonical SMILES for 3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol is Cc1ccc(OCCCO)c(-c2nc3nc(Cl)nc(N[C@H](C)C4CC4)c3n2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol?
The InChIKey is ZVSZOWMSUUSLRM-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29Cl2N5O2/c1-16-4-11-22(36-13-3-12-35)21(14-16)26-31-25-23(34(26)15-18-5-9-20(28)10-6-18)24(32-27(29)33-25)30-17(2)19-7-8-19/h4-6,9-11,14,17,19,35H,3,7-8,12-13,15H2,1-2H3,(H,30,32,33)/t17-/m1/s1.
What are the key properties of 3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol?
3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol has a molecular weight of 526.47 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-chloro-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purin-8-yl]-4-methylphenoxy]propan-1-ol is sourced from PubChem (CID 118558789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).