N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide

C29H43N7O2S — CID 123917398

About N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide

N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide (PubChem CID 123917398) has the molecular formula C29H43N7O2S and a molecular weight of 553.78 g/mol. Its IUPAC name is N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide
• PubChem CID: 123917398
• Molecular Formula: C29H43N7O2S
• Molecular Weight: 553.78 g/mol
• Exact Mass: 553.32
• IUPAC Name: N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide
• SMILES: CC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(CNS(C)(=O)=O)nc(NC(C)C4CCC4)c32)CC1
• InChI: InChI=1S/C29H43N7O2S/c1-18(2)23-13-14-30-24(15-23)29-35-28-26(36(29)17-21-11-9-19(3)10-12-21)27(32-20(4)22-7-6-8-22)33-25(34-28)16-31-39(5,37)38/h13-15,18-22,31H,6-12,16-17H2,1-5H3,(H,32,33,34)
• InChIKey: CNBCATNFQQQCLU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.78
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide (CID 123917398) is N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide is CC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(CNS(C)(=O)=O)nc(NC(C)C4CCC4)c32)CC1.

What is the InChIKey of N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide?

The InChIKey is CNBCATNFQQQCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O2S/c1-18(2)23-13-14-30-24(15-23)29-35-28-26(36(29)17-21-11-9-19(3)10-12-21)27(32-20(4)22-7-6-8-22)33-25(34-28)16-31-39(5,37)38/h13-15,18-22,31H,6-12,16-17H2,1-5H3,(H,32,33,34).

What are the key properties of N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide?

N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide has a molecular weight of 553.78 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 123917398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).