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

C30H32F3N7O2 — CID 90317670

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCCC3c3ccncc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C30H32F3N7O2/c1-18(20-5-4-6-20)35-25-24-26(37-27(36-25)28(41)42)38-29(39-16-3-2-7-23(39)21-12-14-34-15-13-21)40(24)17-19-8-10-22(11-9-19)30(31,32)33/h8-15,18,20,23H,2-7,16-17H2,1H3,(H,41,42)(H,35,36,37)/t18-,23?/m1/s1
InChIKeyQYMMJTNISYEKQJ-FKSKYRLFSA-N
MW579.63 g/mol
LogP6.32
Rot. Bonds8

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (PubChem CID 90317670) has the molecular formula C30H32F3N7O2 and a molecular weight of 579.63 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
PubChem CID90317670
Molecular FormulaC30H32F3N7O2
Molecular Weight579.63 g/mol
Exact Mass579.26
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
SMILESC[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCCC3c3ccncc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C30H32F3N7O2/c1-18(20-5-4-6-20)35-25-24-26(37-27(36-25)28(41)42)38-29(39-16-3-2-7-23(39)21-12-14-34-15-13-21)40(24)17-19-8-10-22(11-9-19)30(31,32)33/h8-15,18,20,23H,2-7,16-17H2,1H3,(H,41,42)(H,35,36,37)/t18-,23?/m1/s1
InChIKeyQYMMJTNISYEKQJ-FKSKYRLFSA-N
XLogP6.32
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.63
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-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-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid (CID 90317670) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCCC3c3ccncc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
The InChIKey is QYMMJTNISYEKQJ-FKSKYRLFSA-N. The full InChI is InChI=1S/C30H32F3N7O2/c1-18(20-5-4-6-20)35-25-24-26(37-27(36-25)28(41)42)38-29(39-16-3-2-7-23(39)21-12-14-34-15-13-21)40(24)17-19-8-10-22(11-9-19)30(31,32)33/h8-15,18,20,23H,2-7,16-17H2,1H3,(H,41,42)(H,35,36,37)/t18-,23?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid has a molecular weight of 579.63 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-pyridin-4-ylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90317670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).