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

C27H35F3N6O2 — CID 90317579

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC(C)CN(C)C(C)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H35F3N6O2/c1-15(2)13-35(5)17(4)25-34-23-21(36(25)14-18-9-11-20(12-10-18)27(28,29)30)22(32-24(33-23)26(37)38)31-16(3)19-7-6-8-19/h9-12,15-17,19H,6-8,13-14H2,1-5H3,(H,37,38)(H,31,32,33)/t16-,17?/m1/s1
InChIKeyZDATYUFGNHUFBY-TZHYSIJRSA-N
MW532.61 g/mol
LogP5.84
Rot. Bonds10

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90317579) has the molecular formula C27H35F3N6O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90317579
Molecular FormulaC27H35F3N6O2
Molecular Weight532.61 g/mol
Exact Mass532.28
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCC(C)CN(C)C(C)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H35F3N6O2/c1-15(2)13-35(5)17(4)25-34-23-21(36(25)14-18-9-11-20(12-10-18)27(28,29)30)22(32-24(33-23)26(37)38)31-16(3)19-7-6-8-19/h9-12,15-17,19H,6-8,13-14H2,1-5H3,(H,37,38)(H,31,32,33)/t16-,17?/m1/s1
InChIKeyZDATYUFGNHUFBY-TZHYSIJRSA-N
XLogP5.84
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90317579) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CC(C)CN(C)C(C)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is ZDATYUFGNHUFBY-TZHYSIJRSA-N. The full InChI is InChI=1S/C27H35F3N6O2/c1-15(2)13-35(5)17(4)25-34-23-21(36(25)14-18-9-11-20(12-10-18)27(28,29)30)22(32-24(33-23)26(37)38)31-16(3)19-7-6-8-19/h9-12,15-17,19H,6-8,13-14H2,1-5H3,(H,37,38)(H,31,32,33)/t16-,17?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 532.61 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-[methyl(2-methylpropyl)amino]ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90317579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).