methyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate

C27H27ClN4O2 — CID 90317867

IUPACmethyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate
SMILESCOC(=O)c1nc([C@H](C)C2CC2)c2c(n1)nc(-c1cccc(C)c1)n2CCc1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN4O2/c1-16-5-4-6-20(15-16)26-31-24-23(32(26)14-13-18-7-11-21(28)12-8-18)22(17(2)19-9-10-19)29-25(30-24)27(33)34-3/h4-8,11-12,15,17,19H,9-10,13-14H2,1-3H3/t17-/m1/s1
InChIKeyLAJORHOILGCFLY-QGZVFWFLSA-N
MW474.99 g/mol
LogP6.00
Rot. Bonds7

About methyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate

methyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate (PubChem CID 90317867) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is methyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate
PubChem CID90317867
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Namemethyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate
SMILESCOC(=O)c1nc([C@H](C)C2CC2)c2c(n1)nc(-c1cccc(C)c1)n2CCc1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN4O2/c1-16-5-4-6-20(15-16)26-31-24-23(32(26)14-13-18-7-11-21(28)12-8-18)22(17(2)19-9-10-19)29-25(30-24)27(33)34-3/h4-8,11-12,15,17,19H,9-10,13-14H2,1-3H3/t17-/m1/s1
InChIKeyLAJORHOILGCFLY-QGZVFWFLSA-N
XLogP6.00
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate?
The IUPAC name of methyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate (CID 90317867) is methyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate.
What is the SMILES notation for methyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate?
The canonical SMILES for methyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate is COC(=O)c1nc([C@H](C)C2CC2)c2c(n1)nc(-c1cccc(C)c1)n2CCc1ccc(Cl)cc1.
What is the InChIKey of methyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate?
The InChIKey is LAJORHOILGCFLY-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c1-16-5-4-6-20(15-16)26-31-24-23(32(26)14-13-18-7-11-21(28)12-8-18)22(17(2)19-9-10-19)29-25(30-24)27(33)34-3/h4-8,11-12,15,17,19H,9-10,13-14H2,1-3H3/t17-/m1/s1.
What are the key properties of methyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate?
methyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate has a molecular weight of 474.99 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(4-chlorophenyl)ethyl]-6-[(1R)-1-cyclopropylethyl]-8-(3-methylphenyl)purine-2-carboxylate is sourced from PubChem (CID 90317867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).