methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate

C30H34ClN5O6S — CID 90325373

IUPACmethyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate
SMILESCOC(=O)c1nc(N[C@H](C)C2CC2)c2c(n1)nc(-c1cc(C)ccc1OCCCOS(C)(=O)=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C30H34ClN5O6S/c1-18-6-13-24(41-14-5-15-42-43(4,38)39)23(16-18)29-35-27-25(36(29)17-20-7-11-22(31)12-8-20)26(32-19(2)21-9-10-21)33-28(34-27)30(37)40-3/h6-8,11-13,16,19,21H,5,9-10,14-15,17H2,1-4H3,(H,32,33,34)/t19-/m1/s1
InChIKeySMRRZWPPTZSRJW-LJQANCHMSA-N
MW628.15 g/mol
LogP5.25
Rot. Bonds13

About methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate

methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate (PubChem CID 90325373) has the molecular formula C30H34ClN5O6S and a molecular weight of 628.15 g/mol. Its IUPAC name is methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate
PubChem CID90325373
Molecular FormulaC30H34ClN5O6S
Molecular Weight628.15 g/mol
Exact Mass627.19
IUPAC Namemethyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate
SMILESCOC(=O)c1nc(N[C@H](C)C2CC2)c2c(n1)nc(-c1cc(C)ccc1OCCCOS(C)(=O)=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C30H34ClN5O6S/c1-18-6-13-24(41-14-5-15-42-43(4,38)39)23(16-18)29-35-27-25(36(29)17-20-7-11-22(31)12-8-20)26(32-19(2)21-9-10-21)33-28(34-27)30(37)40-3/h6-8,11-13,16,19,21H,5,9-10,14-15,17H2,1-4H3,(H,32,33,34)/t19-/m1/s1
InChIKeySMRRZWPPTZSRJW-LJQANCHMSA-N
XLogP5.25
TPSA134.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.15
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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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
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
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-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate
CID 90318095
methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
CID 90318901
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
6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid
CID 144677946
7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid
CID 123184347
6-(1-cyclobutylethylamino)-8-(2,5-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide
CID 123475355
6-(1-cyclobutylethylamino)-8-(5-ethyl-2-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467729

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate?
The IUPAC name of methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate (CID 90325373) is methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate.
What is the SMILES notation for methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate?
The canonical SMILES for methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate is COC(=O)c1nc(N[C@H](C)C2CC2)c2c(n1)nc(-c1cc(C)ccc1OCCCOS(C)(=O)=O)n2Cc1ccc(Cl)cc1.
What is the InChIKey of methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate?
The InChIKey is SMRRZWPPTZSRJW-LJQANCHMSA-N. The full InChI is InChI=1S/C30H34ClN5O6S/c1-18-6-13-24(41-14-5-15-42-43(4,38)39)23(16-18)29-35-27-25(36(29)17-20-7-11-22(31)12-8-20)26(32-19(2)21-9-10-21)33-28(34-27)30(37)40-3/h6-8,11-13,16,19,21H,5,9-10,14-15,17H2,1-4H3,(H,32,33,34)/t19-/m1/s1.
What are the key properties of methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate?
methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate has a molecular weight of 628.15 g/mol, XLogP of 5.25, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate is sourced from PubChem (CID 90325373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).