(4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid

C29H31F3N6O2 — CID 90318257

IUPAC(4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid
SMILESCCCc1ccnc(-c2nc3ncnc(N[C@H](CCC(=O)O)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H31F3N6O2/c1-2-4-18-13-14-33-23(15-18)28-37-27-25(38(28)16-19-7-9-21(10-8-19)29(30,31)32)26(34-17-35-27)36-22(11-12-24(39)40)20-5-3-6-20/h7-10,13-15,17,20,22H,2-6,11-12,16H2,1H3,(H,39,40)(H,34,35,36)/t22-/m1/s1
InChIKeyNHQVPKUMOURBLZ-JOCHJYFZSA-N
MW552.60 g/mol
LogP6.35
Rot. Bonds11

About (4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid

(4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid (PubChem CID 90318257) has the molecular formula C29H31F3N6O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is (4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid.

Molecular Properties

Compound Name(4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid
PubChem CID90318257
Molecular FormulaC29H31F3N6O2
Molecular Weight552.60 g/mol
Exact Mass552.25
IUPAC Name(4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid
SMILESCCCc1ccnc(-c2nc3ncnc(N[C@H](CCC(=O)O)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H31F3N6O2/c1-2-4-18-13-14-33-23(15-18)28-37-27-25(38(28)16-19-7-9-21(10-8-19)29(30,31)32)26(34-17-35-27)36-22(11-12-24(39)40)20-5-3-6-20/h7-10,13-15,17,20,22H,2-6,11-12,16H2,1H3,(H,39,40)(H,34,35,36)/t22-/m1/s1
InChIKeyNHQVPKUMOURBLZ-JOCHJYFZSA-N
XLogP6.35
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid?
The IUPAC name of (4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid (CID 90318257) is (4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid.
What is the SMILES notation for (4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid?
The canonical SMILES for (4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid is CCCc1ccnc(-c2nc3ncnc(N[C@H](CCC(=O)O)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid?
The InChIKey is NHQVPKUMOURBLZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H31F3N6O2/c1-2-4-18-13-14-33-23(15-18)28-37-27-25(38(28)16-19-7-9-21(10-8-19)29(30,31)32)26(34-17-35-27)36-22(11-12-24(39)40)20-5-3-6-20/h7-10,13-15,17,20,22H,2-6,11-12,16H2,1H3,(H,39,40)(H,34,35,36)/t22-/m1/s1.
What are the key properties of (4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid?
(4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid has a molecular weight of 552.60 g/mol, XLogP of 6.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid is sourced from PubChem (CID 90318257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).