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

C27H33F3N6O2 — CID 90319920

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCCN1CCCCC1c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H33F3N6O2/c1-3-35-14-5-4-9-20(35)25-34-23-21(36(25)15-17-10-12-19(13-11-17)27(28,29)30)22(32-24(33-23)26(37)38)31-16(2)18-7-6-8-18/h10-13,16,18,20H,3-9,14-15H2,1-2H3,(H,37,38)(H,31,32,33)/t16-,20?/m1/s1
InChIKeyRKTVKGIKSHYIRJ-QRIPLOBPSA-N
MW530.60 g/mol
LogP5.74
Rot. Bonds8

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90319920) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90319920
Molecular FormulaC27H33F3N6O2
Molecular Weight530.60 g/mol
Exact Mass530.26
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESCCN1CCCCC1c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H33F3N6O2/c1-3-35-14-5-4-9-20(35)25-34-23-21(36(25)15-17-10-12-19(13-11-17)27(28,29)30)22(32-24(33-23)26(37)38)31-16(2)18-7-6-8-18/h10-13,16,18,20H,3-9,14-15H2,1-2H3,(H,37,38)(H,31,32,33)/t16-,20?/m1/s1
InChIKeyRKTVKGIKSHYIRJ-QRIPLOBPSA-N
XLogP5.74
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.74
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-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90319920) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is CCN1CCCCC1c1nc2nc(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-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is RKTVKGIKSHYIRJ-QRIPLOBPSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-3-35-14-5-4-9-20(35)25-34-23-21(36(25)15-17-10-12-19(13-11-17)27(28,29)30)22(32-24(33-23)26(37)38)31-16(2)18-7-6-8-18/h10-13,16,18,20H,3-9,14-15H2,1-2H3,(H,37,38)(H,31,32,33)/t16-,20?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 530.60 g/mol, XLogP of 5.74, 8 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-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90319920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).