6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide

C28H29F3N6O — CID 90325100

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide
SMILESCNC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(-c1cccc(C)c1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H29F3N6O/c1-16-6-4-9-20(14-16)26-36-24-22(37(26)15-18-10-12-21(13-11-18)28(29,30)31)23(33-17(2)19-7-5-8-19)34-25(35-24)27(38)32-3/h4,6,9-14,17,19H,5,7-8,15H2,1-3H3,(H,32,38)(H,33,34,35)/t17-/m1/s1
InChIKeyGNOZZDKPMHCBEM-QGZVFWFLSA-N
MW522.58 g/mol
LogP5.83
Rot. Bonds7

About 6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide

6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide (PubChem CID 90325100) has the molecular formula C28H29F3N6O and a molecular weight of 522.58 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide
PubChem CID90325100
Molecular FormulaC28H29F3N6O
Molecular Weight522.58 g/mol
Exact Mass522.24
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide
SMILESCNC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(-c1cccc(C)c1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H29F3N6O/c1-16-6-4-9-20(14-16)26-36-24-22(37(26)15-18-10-12-21(13-11-18)28(29,30)31)23(33-17(2)19-7-5-8-19)34-25(35-24)27(38)32-3/h4,6,9-14,17,19H,5,7-8,15H2,1-3H3,(H,32,38)(H,33,34,35)/t17-/m1/s1
InChIKeyGNOZZDKPMHCBEM-QGZVFWFLSA-N
XLogP5.83
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.58
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide (CID 90325100) is 6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide is CNC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(-c1cccc(C)c1)n2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide?
The InChIKey is GNOZZDKPMHCBEM-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H29F3N6O/c1-16-6-4-9-20(14-16)26-36-24-22(37(26)15-18-10-12-21(13-11-18)28(29,30)31)23(33-17(2)19-7-5-8-19)34-25(35-24)27(38)32-3/h4,6,9-14,17,19H,5,7-8,15H2,1-3H3,(H,32,38)(H,33,34,35)/t17-/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide?
6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-N-methyl-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide is sourced from PubChem (CID 90325100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).