methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate

C31H35ClN6O5 — CID 90318095

IUPACmethyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate
SMILESCOC(=O)c1nc(NCCC2CC2)c2c(n1)nc(-c1cc(C)ccc1OCCC(=O)NCCO)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C31H35ClN6O5/c1-19-3-10-24(43-16-12-25(40)33-14-15-39)23(17-19)30-37-28-26(38(30)18-21-6-8-22(32)9-7-21)27(34-13-11-20-4-5-20)35-29(36-28)31(41)42-2/h3,6-10,17,20,39H,4-5,11-16,18H2,1-2H3,(H,33,40)(H,34,35,36)
InChIKeyATMBZLRHJBWDDI-UHFFFAOYSA-N
MW607.11 g/mol
LogP4.38
Rot. Bonds14

About methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate

methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate (PubChem CID 90318095) has the molecular formula C31H35ClN6O5 and a molecular weight of 607.11 g/mol. Its IUPAC name is methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate
PubChem CID90318095
Molecular FormulaC31H35ClN6O5
Molecular Weight607.11 g/mol
Exact Mass606.24
IUPAC Namemethyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate
SMILESCOC(=O)c1nc(NCCC2CC2)c2c(n1)nc(-c1cc(C)ccc1OCCC(=O)NCCO)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C31H35ClN6O5/c1-19-3-10-24(43-16-12-25(40)33-14-15-39)23(17-19)30-37-28-26(38(30)18-21-6-8-22(32)9-7-21)27(34-13-11-20-4-5-20)35-29(36-28)31(41)42-2/h3,6-10,17,20,39H,4-5,11-16,18H2,1-2H3,(H,33,40)(H,34,35,36)
InChIKeyATMBZLRHJBWDDI-UHFFFAOYSA-N
XLogP4.38
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.11
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate with MolForge

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Related Compounds

methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate
CID 90317877
7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-(3-hydroxypropoxy)-5-methylphenyl]purine-2-carbonitrile
CID 90318533
methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate
CID 90325373
8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318113
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
8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-(cyclopropylmethylamino)purine-2-carboxylic acid
CID 90318278
methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
CID 90318901
6-(cyclopropylmethylamino)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318037
2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)-8-(5-methyl-2-prop-2-enoxyphenyl)purin-6-amine
CID 90318492
[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate
CID 144677926
7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123399869

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate?
The IUPAC name of methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate (CID 90318095) is methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate.
What is the SMILES notation for methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate?
The canonical SMILES for methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate is COC(=O)c1nc(NCCC2CC2)c2c(n1)nc(-c1cc(C)ccc1OCCC(=O)NCCO)n2Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate?
The InChIKey is ATMBZLRHJBWDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O5/c1-19-3-10-24(43-16-12-25(40)33-14-15-39)23(17-19)30-37-28-26(38(30)18-21-6-8-22(32)9-7-21)27(34-13-11-20-4-5-20)35-29(36-28)31(41)42-2/h3,6-10,17,20,39H,4-5,11-16,18H2,1-2H3,(H,33,40)(H,34,35,36).
What are the key properties of methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate?
methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate has a molecular weight of 607.11 g/mol, XLogP of 4.38, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate is sourced from PubChem (CID 90318095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).