methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate

C30H32ClF3N6O2 — CID 90318637

IUPACmethyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate
SMILESCOC(=O)CC[C@@H](Nc1nc(Cl)nc2nc(-c3cc(C(C)C)ccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C30H32ClF3N6O2/c1-17(2)20-13-14-35-23(15-20)28-37-27-25(40(28)16-18-7-9-21(10-8-18)30(32,33)34)26(38-29(31)39-27)36-22(19-5-4-6-19)11-12-24(41)42-3/h7-10,13-15,17,19,22H,4-6,11-12,16H2,1-3H3,(H,36,38,39)/t22-/m1/s1
InChIKeyWKBQFKBXZSNOQI-JOCHJYFZSA-N
MW601.07 g/mol
LogP7.27
Rot. Bonds10

About methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate

methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate (PubChem CID 90318637) has the molecular formula C30H32ClF3N6O2 and a molecular weight of 601.07 g/mol. Its IUPAC name is methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate
PubChem CID90318637
Molecular FormulaC30H32ClF3N6O2
Molecular Weight601.07 g/mol
Exact Mass600.22
IUPAC Namemethyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate
SMILESCOC(=O)CC[C@@H](Nc1nc(Cl)nc2nc(-c3cc(C(C)C)ccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIInChI=1S/C30H32ClF3N6O2/c1-17(2)20-13-14-35-23(15-20)28-37-27-25(40(28)16-18-7-9-21(10-8-18)30(32,33)34)26(38-29(31)39-27)36-22(19-5-4-6-19)11-12-24(41)42-3/h7-10,13-15,17,19,22H,4-6,11-12,16H2,1-3H3,(H,36,38,39)/t22-/m1/s1
InChIKeyWKBQFKBXZSNOQI-JOCHJYFZSA-N
XLogP7.27
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.07
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318453
N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 118558868
(4R)-4-cyclobutyl-4-[[8-(4-propyl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]butanoic acid
CID 90318257
8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558843
methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
CID 90318901
6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325153
2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine
CID 123747203
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325537
6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318415
8-(4-chlorophenyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467544
4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
CID 123812067
methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate
CID 118558567

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate?
The IUPAC name of methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate (CID 90318637) is methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate.
What is the SMILES notation for methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate?
The canonical SMILES for methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate is COC(=O)CC[C@@H](Nc1nc(Cl)nc2nc(-c3cc(C(C)C)ccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1.
What is the InChIKey of methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate?
The InChIKey is WKBQFKBXZSNOQI-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32ClF3N6O2/c1-17(2)20-13-14-35-23(15-20)28-37-27-25(40(28)16-18-7-9-21(10-8-18)30(32,33)34)26(38-29(31)39-27)36-22(19-5-4-6-19)11-12-24(41)42-3/h7-10,13-15,17,19,22H,4-6,11-12,16H2,1-3H3,(H,36,38,39)/t22-/m1/s1.
What are the key properties of methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate?
methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate has a molecular weight of 601.07 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[[2-chloro-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]-4-cyclobutylbutanoate is sourced from PubChem (CID 90318637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).