methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate

C32H36F3N5O3 — CID 90318901

IUPACmethyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
SMILESCCOc1ccc(C(C)C)cc1-c1nc2nc(C(=O)OC)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H36F3N5O3/c1-6-43-25-15-12-22(18(2)3)16-24(25)30-39-28-26(40(30)17-20-10-13-23(14-11-20)32(33,34)35)27(36-19(4)21-8-7-9-21)37-29(38-28)31(41)42-5/h10-16,18-19,21H,6-9,17H2,1-5H3,(H,36,37,38)/t19-/m1/s1
InChIKeyTWIABTUYVIRJJP-LJQANCHMSA-N
MW595.67 g/mol
LogP7.47
Rot. Bonds10

About methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate

methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate (PubChem CID 90318901) has the molecular formula C32H36F3N5O3 and a molecular weight of 595.67 g/mol. Its IUPAC name is methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
PubChem CID90318901
Molecular FormulaC32H36F3N5O3
Molecular Weight595.67 g/mol
Exact Mass595.28
IUPAC Namemethyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
SMILESCCOc1ccc(C(C)C)cc1-c1nc2nc(C(=O)OC)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C32H36F3N5O3/c1-6-43-25-15-12-22(18(2)3)16-24(25)30-39-28-26(40(30)17-20-10-13-23(14-11-20)32(33,34)35)27(36-19(4)21-8-7-9-21)37-29(38-28)31(41)42-5/h10-16,18-19,21H,6-9,17H2,1-5H3,(H,36,37,38)/t19-/m1/s1
InChIKeyTWIABTUYVIRJJP-LJQANCHMSA-N
XLogP7.47
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate?
The IUPAC name of methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate (CID 90318901) is methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate.
What is the SMILES notation for methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate?
The canonical SMILES for methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate is CCOc1ccc(C(C)C)cc1-c1nc2nc(C(=O)OC)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate?
The InChIKey is TWIABTUYVIRJJP-LJQANCHMSA-N. The full InChI is InChI=1S/C32H36F3N5O3/c1-6-43-25-15-12-22(18(2)3)16-24(25)30-39-28-26(40(30)17-20-10-13-23(14-11-20)32(33,34)35)27(36-19(4)21-8-7-9-21)37-29(38-28)31(41)42-5/h10-16,18-19,21H,6-9,17H2,1-5H3,(H,36,37,38)/t19-/m1/s1.
What are the key properties of methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate?
methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate has a molecular weight of 595.67 g/mol, XLogP of 7.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate is sourced from PubChem (CID 90318901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).