8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

C26H25F3N6O2 — CID 90324992

IUPAC8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(Nc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C26H25F3N6O2/c1-15(17-6-5-7-17)30-21-20-22(33-23(32-21)24(36)37)34-25(31-19-8-3-2-4-9-19)35(20)14-16-10-12-18(13-11-16)26(27,28)29/h2-4,8-13,15,17H,5-7,14H2,1H3,(H,36,37)(H2,30,31,32,33,34)/t15-/m1/s1
InChIKeyCNAWIRCNWFFFBX-OAHLLOKOSA-N
MW510.52 g/mol
LogP5.94
Rot. Bonds8

About 8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid

8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90324992) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is 8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90324992
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC Name8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(Nc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C26H25F3N6O2/c1-15(17-6-5-7-17)30-21-20-22(33-23(32-21)24(36)37)34-25(31-19-8-3-2-4-9-19)35(20)14-16-10-12-18(13-11-16)26(27,28)29/h2-4,8-13,15,17H,5-7,14H2,1H3,(H,36,37)(H2,30,31,32,33,34)/t15-/m1/s1
InChIKeyCNAWIRCNWFFFBX-OAHLLOKOSA-N
XLogP5.94
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid with MolForge

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Related Compounds

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CID 90318932
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CID 90325071
CID 90325071
CID 90325076
CID 90325076
CID 90325212
CID 90325212
CID 90325336
CID 90325336
CID 90325537
CID 90325537
CID 90318914
CID 90318914
CID 90325474
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CID 118558528
CID 118558528

Frequently Asked Questions

What is the IUPAC name of 8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90324992) is 8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(Nc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is CNAWIRCNWFFFBX-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-15(17-6-5-7-17)30-21-20-22(33-23(32-21)24(36)37)34-25(31-19-8-3-2-4-9-19)35(20)14-16-10-12-18(13-11-16)26(27,28)29/h2-4,8-13,15,17H,5-7,14H2,1H3,(H,36,37)(H2,30,31,32,33,34)/t15-/m1/s1.
What are the key properties of 8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 510.52 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90324992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).