2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine

C27H37ClN6 — CID 123747203

IUPAC2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine
SMILESCC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(Cl)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C27H37ClN6/c1-16(2)21-12-13-29-22(14-21)26-31-25-23(34(26)15-19-10-8-17(3)9-11-19)24(32-27(28)33-25)30-18(4)20-6-5-7-20/h12-14,16-20H,5-11,15H2,1-4H3,(H,30,32,33)
InChIKeyZLMIKSWLRVTBBY-UHFFFAOYSA-N
MW481.09 g/mol
LogP7.09
Rot. Bonds7

About 2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine

2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine (PubChem CID 123747203) has the molecular formula C27H37ClN6 and a molecular weight of 481.09 g/mol. Its IUPAC name is 2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine
PubChem CID123747203
Molecular FormulaC27H37ClN6
Molecular Weight481.09 g/mol
Exact Mass480.28
IUPAC Name2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine
SMILESCC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(Cl)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C27H37ClN6/c1-16(2)21-12-13-29-22(14-21)26-31-25-23(34(26)15-19-10-8-17(3)9-11-19)24(32-27(28)33-25)30-18(4)20-6-5-7-20/h12-14,16-20H,5-11,15H2,1-4H3,(H,30,32,33)
InChIKeyZLMIKSWLRVTBBY-UHFFFAOYSA-N
XLogP7.09
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.09
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine with MolForge

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Related Compounds

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-(1-cyclobutylethylamino)-7-[(4,4-dimethylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carbonitrile
CID 90317612
2-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol
CID 123535544
6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 90317462
6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 134467858
6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 90320007
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
N-[(1R)-1-cyclobutylethyl]-2-ethynyl-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 118558868
2-[6-(1-cyclobutylethylamino)-7-methyl-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]propan-2-ol
CID 134467643
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine?
The IUPAC name of 2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine (CID 123747203) is 2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine.
What is the SMILES notation for 2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine?
The canonical SMILES for 2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine is CC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(Cl)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of 2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine?
The InChIKey is ZLMIKSWLRVTBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6/c1-16(2)21-12-13-29-22(14-21)26-31-25-23(34(26)15-19-10-8-17(3)9-11-19)24(32-27(28)33-25)30-18(4)20-6-5-7-20/h12-14,16-20H,5-11,15H2,1-4H3,(H,30,32,33).
What are the key properties of 2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine?
2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine has a molecular weight of 481.09 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine is sourced from PubChem (CID 123747203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).