6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile

C27H28N6O — CID 90318633

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile
SMILESCOc1ccc(Cn2c(-c3cccc(C)c3)nc3nc(C#N)nc(N[C@H](C)C4CCC4)c32)cc1
InChIInChI=1S/C27H28N6O/c1-17-6-4-9-21(14-17)27-32-26-24(33(27)16-19-10-12-22(34-3)13-11-19)25(30-23(15-28)31-26)29-18(2)20-7-5-8-20/h4,6,9-14,18,20H,5,7-8,16H2,1-3H3,(H,29,30,31)/t18-/m1/s1
InChIKeyIBLFCVVWMIIAQA-GOSISDBHSA-N
MW452.56 g/mol
LogP5.33
Rot. Bonds7

About 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile (PubChem CID 90318633) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile
PubChem CID90318633
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile
SMILESCOc1ccc(Cn2c(-c3cccc(C)c3)nc3nc(C#N)nc(N[C@H](C)C4CCC4)c32)cc1
InChIInChI=1S/C27H28N6O/c1-17-6-4-9-21(14-17)27-32-26-24(33(27)16-19-10-12-22(34-3)13-11-19)25(30-23(15-28)31-26)29-18(2)20-7-5-8-20/h4,6,9-14,18,20H,5,7-8,16H2,1-3H3,(H,29,30,31)/t18-/m1/s1
InChIKeyIBLFCVVWMIIAQA-GOSISDBHSA-N
XLogP5.33
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558695
8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558843
5-[(4-chloro-3-fluorophenyl)methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidine-2-carbonitrile
CID 118511891
8-(4-bromo-2-methylphenyl)-6-(1-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318163
7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123399869
6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-methylpropoxy)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558797
6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid
CID 144677946
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325537
6-(1-cyclobutylethylamino)-7-[(2-ethoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123254523
6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)ethyl-prop-2-enylamino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318518
8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid
CID 90318765
6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123702224

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile (CID 90318633) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile is COc1ccc(Cn2c(-c3cccc(C)c3)nc3nc(C#N)nc(N[C@H](C)C4CCC4)c32)cc1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile?
The InChIKey is IBLFCVVWMIIAQA-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28N6O/c1-17-6-4-9-21(14-17)27-32-26-24(33(27)16-19-10-12-22(34-3)13-11-19)25(30-23(15-28)31-26)29-18(2)20-7-5-8-20/h4,6,9-14,18,20H,5,7-8,16H2,1-3H3,(H,29,30,31)/t18-/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile has a molecular weight of 452.56 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methoxyphenyl)methyl]-8-(3-methylphenyl)purine-2-carbonitrile is sourced from PubChem (CID 90318633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).