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

C29H29F3N6O4 — CID 90317958

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(C(=O)N[C@@H](CO)c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C29H29F3N6O4/c1-16(18-8-5-9-18)33-23-22-24(36-25(35-23)28(41)42)37-26(27(40)34-21(15-39)19-6-3-2-4-7-19)38(22)14-17-10-12-20(13-11-17)29(30,31)32/h2-4,6-7,10-13,16,18,21,39H,5,8-9,14-15H2,1H3,(H,34,40)(H,41,42)(H,33,35,36)/t16-,21+/m1/s1
InChIKeyQBJOSXCXEQZZSB-IERDGZPVSA-N
MW582.58 g/mol
LogP4.66
Rot. Bonds10

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90317958) has the molecular formula C29H29F3N6O4 and a molecular weight of 582.58 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90317958
Molecular FormulaC29H29F3N6O4
Molecular Weight582.58 g/mol
Exact Mass582.22
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(C(=O)N[C@@H](CO)c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C29H29F3N6O4/c1-16(18-8-5-9-18)33-23-22-24(36-25(35-23)28(41)42)37-26(27(40)34-21(15-39)19-6-3-2-4-7-19)38(22)14-17-10-12-20(13-11-17)29(30,31)32/h2-4,6-7,10-13,16,18,21,39H,5,8-9,14-15H2,1H3,(H,34,40)(H,41,42)(H,33,35,36)/t16-,21+/m1/s1
InChIKeyQBJOSXCXEQZZSB-IERDGZPVSA-N
XLogP4.66
TPSA142.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90317958) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(C(=O)N[C@@H](CO)c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is QBJOSXCXEQZZSB-IERDGZPVSA-N. The full InChI is InChI=1S/C29H29F3N6O4/c1-16(18-8-5-9-18)33-23-22-24(36-25(35-23)28(41)42)37-26(27(40)34-21(15-39)19-6-3-2-4-7-19)38(22)14-17-10-12-20(13-11-17)29(30,31)32/h2-4,6-7,10-13,16,18,21,39H,5,8-9,14-15H2,1H3,(H,34,40)(H,41,42)(H,33,35,36)/t16-,21+/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 582.58 g/mol, XLogP of 4.66, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90317958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).