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

C27H27F3N6O — CID 90325099

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide
SMILESCc1cccc(-c2nc3nc(C(N)=O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H27F3N6O/c1-15-5-3-8-19(13-15)26-35-24-21(36(26)14-17-9-11-20(12-10-17)27(28,29)30)23(33-25(34-24)22(31)37)32-16(2)18-6-4-7-18/h3,5,8-13,16,18H,4,6-7,14H2,1-2H3,(H2,31,37)(H,32,33,34)/t16-/m1/s1
InChIKeyBOSNYGLXXFHKTO-MRXNPFEDSA-N
MW508.55 g/mol
LogP5.57
Rot. Bonds7

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide (PubChem CID 90325099) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide
PubChem CID90325099
Molecular FormulaC27H27F3N6O
Molecular Weight508.55 g/mol
Exact Mass508.22
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide
SMILESCc1cccc(-c2nc3nc(C(N)=O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H27F3N6O/c1-15-5-3-8-19(13-15)26-35-24-21(36(26)14-17-9-11-20(12-10-17)27(28,29)30)23(33-25(34-24)22(31)37)32-16(2)18-6-4-7-18/h3,5,8-13,16,18H,4,6-7,14H2,1-2H3,(H2,31,37)(H,32,33,34)/t16-/m1/s1
InChIKeyBOSNYGLXXFHKTO-MRXNPFEDSA-N
XLogP5.57
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.57
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]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide (CID 90325099) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide is Cc1cccc(-c2nc3nc(C(N)=O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide?
The InChIKey is BOSNYGLXXFHKTO-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-15-5-3-8-19(13-15)26-35-24-21(36(26)14-17-9-11-20(12-10-17)27(28,29)30)23(33-25(34-24)22(31)37)32-16(2)18-6-4-7-18/h3,5,8-13,16,18H,4,6-7,14H2,1-2H3,(H2,31,37)(H,32,33,34)/t16-/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 5.57, 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]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxamide is sourced from PubChem (CID 90325099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).