3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen

C45H65N7O4S — CID 163245971

IUPAC3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen
SMILESCC.CCC1C(CCC(C)C)CCCC(Cc2cncc(N(C)C3CCC3)n2)N1C(=O)c1cccc(S(=O)(=O)Nc2nc(OC)cc(-c3c(C)cccc3C)n2)c1.[H][H]
InChIInChI=1S/C43H57N7O4S.C2H6.H2/c1-8-38-31(22-21-28(2)3)15-10-19-35(24-33-26-44-27-39(45-33)49(6)34-17-12-18-34)50(38)42(51)32-16-11-20-36(23-32)55(52,53)48-43-46-37(25-40(47-43)54-7)41-29(4)13-9-14-30(41)5;1-2;/h9,11,13-14,16,20,23,25-28,31,34-35,38H,8,10,12,15,17-19,21-22,24H2,1-7H3,(H,46,47,48);1-2H3;1H
InChIKeyGXWWAVGWVXZHBH-UHFFFAOYSA-N
MW800.13 g/mol
LogP9.69
Rot. Bonds14

About 3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen

3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen (PubChem CID 163245971) has the molecular formula C45H65N7O4S and a molecular weight of 800.13 g/mol. Its IUPAC name is 3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen
PubChem CID163245971
Molecular FormulaC45H65N7O4S
Molecular Weight800.13 g/mol
Exact Mass799.48
IUPAC Name3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen
SMILESCC.CCC1C(CCC(C)C)CCCC(Cc2cncc(N(C)C3CCC3)n2)N1C(=O)c1cccc(S(=O)(=O)Nc2nc(OC)cc(-c3c(C)cccc3C)n2)c1.[H][H]
InChIInChI=1S/C43H57N7O4S.C2H6.H2/c1-8-38-31(22-21-28(2)3)15-10-19-35(24-33-26-44-27-39(45-33)49(6)34-17-12-18-34)50(38)42(51)32-16-11-20-36(23-32)55(52,53)48-43-46-37(25-40(47-43)54-7)41-29(4)13-9-14-30(41)5;1-2;/h9,11,13-14,16,20,23,25-28,31,34-35,38H,8,10,12,15,17-19,21-22,24H2,1-7H3,(H,46,47,48);1-2H3;1H
InChIKeyGXWWAVGWVXZHBH-UHFFFAOYSA-N
XLogP9.69
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.13
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen with MolForge

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Related Compounds

3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244895
3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244048
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2,4,4-trimethylpentoxy]pyrimidin-2-yl]sulfamoyl]-N-[[6-[methyl(oxolan-3-yl)amino]pyrazin-2-yl]methyl]benzamide
CID 171464382
N-[4-[[7-[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]-1-methyl-3-(2-methylpropyl)azepan-2-yl]methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide
CID 174171701
4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-15-(2,6-dimethylphenyl)-8-(3-methylbutyl)-19,19-dioxo-12-oxa-19λ6-thia-3,16,18,25-tetrazatetracyclo[18.3.1.113,17.03,9]pentacosa-1(24),13(25),14,16,20,22-hexaen-2-one;molecular hydrogen
CID 163245890
3-(aminomethyl)-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide
CID 170417979
3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide
CID 170414364
3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide
CID 174150491
3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243788
3-[[4-(2,6-dimethylphenyl)-6-[(3S)-3-[(4-methoxycarbonylcyclohexyl)amino]-5,5-dimethylhexyl]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 170384785
3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093371
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(6-methoxycarbonylspiro[3.3]heptan-2-yl)amino]-5-methylhexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005794

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen?
The IUPAC name of 3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen (CID 163245971) is 3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen.
What is the SMILES notation for 3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen?
The canonical SMILES for 3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen is CC.CCC1C(CCC(C)C)CCCC(Cc2cncc(N(C)C3CCC3)n2)N1C(=O)c1cccc(S(=O)(=O)Nc2nc(OC)cc(-c3c(C)cccc3C)n2)c1.[H][H].
What is the InChIKey of 3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen?
The InChIKey is GXWWAVGWVXZHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N7O4S.C2H6.H2/c1-8-38-31(22-21-28(2)3)15-10-19-35(24-33-26-44-27-39(45-33)49(6)34-17-12-18-34)50(38)42(51)32-16-11-20-36(23-32)55(52,53)48-43-46-37(25-40(47-43)54-7)41-29(4)13-9-14-30(41)5;1-2;/h9,11,13-14,16,20,23,25-28,31,34-35,38H,8,10,12,15,17-19,21-22,24H2,1-7H3,(H,46,47,48);1-2H3;1H.
What are the key properties of 3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen?
3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen has a molecular weight of 800.13 g/mol, XLogP of 9.69, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methyl]-2-ethyl-3-(3-methylbutyl)azepane-1-carbonyl]-N-[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]benzenesulfonamide;ethane;molecular hydrogen is sourced from PubChem (CID 163245971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).