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

C29H31F3N6O2 — CID 118558528

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-phenylpropyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC[C@H](Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C29H31F3N6O2/c1-3-22(20-8-5-4-6-9-20)34-28-37-25-23(38(28)16-18-12-14-21(15-13-18)29(30,31)32)24(35-26(36-25)27(39)40)33-17(2)19-10-7-11-19/h4-6,8-9,12-15,17,19,22H,3,7,10-11,16H2,1-2H3,(H,39,40)(H2,33,34,35,36,37)/t17-,22+/m1/s1
InChIKeyHIYNGUONAJHUKM-VGSWGCGISA-N
MW552.60 g/mol
LogP6.76
Rot. Bonds10

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-phenylpropyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 118558528) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-phenylpropyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-phenylpropyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID118558528
Molecular FormulaC29H31F3N6O2
Molecular Weight552.60 g/mol
Exact Mass552.25
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-phenylpropyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC[C@H](Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C29H31F3N6O2/c1-3-22(20-8-5-4-6-9-20)34-28-37-25-23(38(28)16-18-12-14-21(15-13-18)29(30,31)32)24(35-26(36-25)27(39)40)33-17(2)19-10-7-11-19/h4-6,8-9,12-15,17,19,22H,3,7,10-11,16H2,1-2H3,(H,39,40)(H2,33,34,35,36,37)/t17-,22+/m1/s1
InChIKeyHIYNGUONAJHUKM-VGSWGCGISA-N
XLogP6.76
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-phenylpropyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-phenylpropyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 118558528) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-phenylpropyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-phenylpropyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-phenylpropyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CC[C@H](Nc1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-phenylpropyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is HIYNGUONAJHUKM-VGSWGCGISA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-3-22(20-8-5-4-6-9-20)34-28-37-25-23(38(28)16-18-12-14-21(15-13-18)29(30,31)32)24(35-26(36-25)27(39)40)33-17(2)19-10-7-11-19/h4-6,8-9,12-15,17,19,22H,3,7,10-11,16H2,1-2H3,(H,39,40)(H2,33,34,35,36,37)/t17-,22+/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-phenylpropyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-phenylpropyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 552.60 g/mol, XLogP of 6.76, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(1S)-1-phenylpropyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 118558528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).