6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile

C29H39N7 — CID 90317612

IUPAC6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile
SMILESCC(C)c1ccnc(-c2nc3nc(C#N)nc(NC(C)C4CCC4)c3n2CC2CCC(C)(C)CC2)c1
InChIInChI=1S/C29H39N7/c1-18(2)22-11-14-31-23(15-22)28-35-27-25(36(28)17-20-9-12-29(4,5)13-10-20)26(33-24(16-30)34-27)32-19(3)21-7-6-8-21/h11,14-15,18-21H,6-10,12-13,17H2,1-5H3,(H,32,33,34)
InChIKeyBXWRCZQLGMQQOJ-UHFFFAOYSA-N
MW485.68 g/mol
LogP6.70
Rot. Bonds7

About 6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile

6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile (PubChem CID 90317612) has the molecular formula C29H39N7 and a molecular weight of 485.68 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile.

Molecular Properties

Compound Name6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile
PubChem CID90317612
Molecular FormulaC29H39N7
Molecular Weight485.68 g/mol
Exact Mass485.33
IUPAC Name6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile
SMILESCC(C)c1ccnc(-c2nc3nc(C#N)nc(NC(C)C4CCC4)c3n2CC2CCC(C)(C)CC2)c1
InChIInChI=1S/C29H39N7/c1-18(2)22-11-14-31-23(15-22)28-35-27-25(36(28)17-20-9-12-29(4,5)13-10-20)26(33-24(16-30)34-27)32-19(3)21-7-6-8-21/h11,14-15,18-21H,6-10,12-13,17H2,1-5H3,(H,32,33,34)
InChIKeyBXWRCZQLGMQQOJ-UHFFFAOYSA-N
XLogP6.70
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile with MolForge

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Related Compounds

6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 90317462
2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine
CID 123747203
2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol
CID 123535544
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 90325336
N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide
CID 123917398
methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate
CID 118558567
6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 134467858
8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558843
N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 118558868
6-(1-cyclobutylethylamino)-7-(spiro[2.5]octan-6-ylmethyl)purine-2-carbonitrile
CID 90333230
6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558695
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819570

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile?
The IUPAC name of 6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile (CID 90317612) is 6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile.
What is the SMILES notation for 6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile?
The canonical SMILES for 6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile is CC(C)c1ccnc(-c2nc3nc(C#N)nc(NC(C)C4CCC4)c3n2CC2CCC(C)(C)CC2)c1.
What is the InChIKey of 6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile?
The InChIKey is BXWRCZQLGMQQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7/c1-18(2)22-11-14-31-23(15-22)28-35-27-25(36(28)17-20-9-12-29(4,5)13-10-20)26(33-24(16-30)34-27)32-19(3)21-7-6-8-21/h11,14-15,18-21H,6-10,12-13,17H2,1-5H3,(H,32,33,34).
What are the key properties of 6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile?
6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile has a molecular weight of 485.68 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile is sourced from PubChem (CID 90317612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).