2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine

C27H27Cl2N5O — CID 90318492

IUPAC2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine
SMILESC=CCOc1ccc(C)cc1-c1nc2nc(Cl)nc(NC(C)C3CC3)c2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H27Cl2N5O/c1-4-13-35-22-12-5-16(2)14-21(22)26-31-25-23(34(26)15-18-6-10-20(28)11-7-18)24(32-27(29)33-25)30-17(3)19-8-9-19/h4-7,10-12,14,17,19H,1,8-9,13,15H2,2-3H3,(H,30,32,33)
InChIKeyCSZHOMSQXMXGGA-UHFFFAOYSA-N
MW508.45 g/mol
LogP6.93
Rot. Bonds9

About 2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine

2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine (PubChem CID 90318492) has the molecular formula C27H27Cl2N5O and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine.

Molecular Properties

Compound Name2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine
PubChem CID90318492
Molecular FormulaC27H27Cl2N5O
Molecular Weight508.45 g/mol
Exact Mass507.16
IUPAC Name2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine
SMILESC=CCOc1ccc(C)cc1-c1nc2nc(Cl)nc(NC(C)C3CC3)c2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H27Cl2N5O/c1-4-13-35-22-12-5-16(2)14-21(22)26-31-25-23(34(26)15-18-6-10-20(28)11-7-18)24(32-27(29)33-25)30-17(3)19-8-9-19/h4-7,10-12,14,17,19H,1,8-9,13,15H2,2-3H3,(H,30,32,33)
InChIKeyCSZHOMSQXMXGGA-UHFFFAOYSA-N
XLogP6.93
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[[(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
2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)purin-6-amine
CID 154076062
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
7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile
CID 90318533
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
methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
CID 90318901
7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid
CID 123184347
[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 2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine?
The IUPAC name of 2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine (CID 90318492) is 2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine.
What is the SMILES notation for 2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine?
The canonical SMILES for 2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine is C=CCOc1ccc(C)cc1-c1nc2nc(Cl)nc(NC(C)C3CC3)c2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine?
The InChIKey is CSZHOMSQXMXGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O/c1-4-13-35-22-12-5-16(2)14-21(22)26-31-25-23(34(26)15-18-6-10-20(28)11-7-18)24(32-27(29)33-25)30-17(3)19-8-9-19/h4-7,10-12,14,17,19H,1,8-9,13,15H2,2-3H3,(H,30,32,33).
What are the key properties of 2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine?
2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine has a molecular weight of 508.45 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine is sourced from PubChem (CID 90318492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).