methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate

C30H29F3N6O3 — CID 90318367

IUPACmethyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
SMILESCOC(=O)c1nc(NCCC2CCC2)c2c(n1)nc(C1=N[C@H](c3ccccc3)CO1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29F3N6O3/c1-41-29(40)26-36-24(34-15-14-18-6-5-7-18)23-25(37-26)38-27(28-35-22(17-42-28)20-8-3-2-4-9-20)39(23)16-19-10-12-21(13-11-19)30(31,32)33/h2-4,8-13,18,22H,5-7,14-17H2,1H3,(H,34,36,37)/t22-/m0/s1
InChIKeyNXIDULXKGDOIGN-QFIPXVFZSA-N
MW578.60 g/mol
LogP5.80
Rot. Bonds9

About methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate

methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate (PubChem CID 90318367) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
PubChem CID90318367
Molecular FormulaC30H29F3N6O3
Molecular Weight578.60 g/mol
Exact Mass578.23
IUPAC Namemethyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
SMILESCOC(=O)c1nc(NCCC2CCC2)c2c(n1)nc(C1=N[C@H](c3ccccc3)CO1)n2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29F3N6O3/c1-41-29(40)26-36-24(34-15-14-18-6-5-7-18)23-25(37-26)38-27(28-35-22(17-42-28)20-8-3-2-4-9-20)39(23)16-19-10-12-21(13-11-19)30(31,32)33/h2-4,8-13,18,22H,5-7,14-17H2,1H3,(H,34,36,37)/t22-/m0/s1
InChIKeyNXIDULXKGDOIGN-QFIPXVFZSA-N
XLogP5.80
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate with MolForge

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Related Compounds

6-(2-cyclobutylethylamino)-8-(3,3-dimethylpiperidine-1-carbonyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318430
8-(2-methoxy-5-methylphenyl)-6-[2-(3-methylcyclobutyl)ethylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318113
6-(cyclopropylmethylamino)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318037
methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
CID 90318215
6-[[(1R)-1-cyclobutylethyl]amino]-8-(4,5-dihydro-1,3-oxazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467580
methyl 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethoxy-5-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
CID 90318901
6-(benzylamino)-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90317904
6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325153
8-bromo-6-(2-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318402
6-[(2-methylcyclopentyl)amino]-8-(3-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318011
methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[5-methyl-2-(3-methylsulfonyloxypropoxy)phenyl]purine-2-carboxylate
CID 90317877
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325537

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate?
The IUPAC name of methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate (CID 90318367) is methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate.
What is the SMILES notation for methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate?
The canonical SMILES for methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate is COC(=O)c1nc(NCCC2CCC2)c2c(n1)nc(C1=N[C@H](c3ccccc3)CO1)n2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate?
The InChIKey is NXIDULXKGDOIGN-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c1-41-29(40)26-36-24(34-15-14-18-6-5-7-18)23-25(37-26)38-27(28-35-22(17-42-28)20-8-3-2-4-9-20)39(23)16-19-10-12-21(13-11-19)30(31,32)33/h2-4,8-13,18,22H,5-7,14-17H2,1H3,(H,34,36,37)/t22-/m0/s1.
What are the key properties of methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate?
methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate has a molecular weight of 578.60 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-cyclobutylethylamino)-8-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate is sourced from PubChem (CID 90318367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).