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

C40H51N7O4S — CID 174171701

IUPACN-[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
SMILESCc1cccc(C)c1-c1cc(OCC2C(CC(C)C)CCCC(c3cncc(N(C)C4CCC4)n3)N2C)nc(NS(=O)(=O)c2cccc(C=O)c2)n1
InChIInChI=1S/C40H51N7O4S/c1-26(2)19-30-14-9-18-35(34-22-41-23-37(42-34)46(5)31-15-10-16-31)47(6)36(30)25-51-38-21-33(39-27(3)11-7-12-28(39)4)43-40(44-38)45-52(49,50)32-17-8-13-29(20-32)24-48/h7-8,11-13,17,20-24,26,30-31,35-36H,9-10,14-16,18-19,25H2,1-6H3,(H,43,44,45)
InChIKeyFMTUYURWNZTUCO-UHFFFAOYSA-N
MW725.96 g/mol
LogP7.42
Rot. Bonds13

About 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

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 (PubChem CID 174171701) has the molecular formula C40H51N7O4S and a molecular weight of 725.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID174171701
Molecular FormulaC40H51N7O4S
Molecular Weight725.96 g/mol
Exact Mass725.37
IUPAC NameN-[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
SMILESCc1cccc(C)c1-c1cc(OCC2C(CC(C)C)CCCC(c3cncc(N(C)C4CCC4)n3)N2C)nc(NS(=O)(=O)c2cccc(C=O)c2)n1
InChIInChI=1S/C40H51N7O4S/c1-26(2)19-30-14-9-18-35(34-22-41-23-37(42-34)46(5)31-15-10-16-31)47(6)36(30)25-51-38-21-33(39-27(3)11-7-12-28(39)4)43-40(44-38)45-52(49,50)32-17-8-13-29(20-32)24-48/h7-8,11-13,17,20-24,26,30-31,35-36H,9-10,14-16,18-19,25H2,1-6H3,(H,43,44,45)
InChIKeyFMTUYURWNZTUCO-UHFFFAOYSA-N
XLogP7.42
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.96
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc(OCC2C(CC(C)C)CCCC(c3cncc(N(C)C4CCC4)n3)N2C)nc(NS(=O)(=O)c2cccc(C=O)c2)n1.
What is the InChIKey of 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?
The InChIKey is FMTUYURWNZTUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N7O4S/c1-26(2)19-30-14-9-18-35(34-22-41-23-37(42-34)46(5)31-15-10-16-31)47(6)36(30)25-51-38-21-33(39-27(3)11-7-12-28(39)4)43-40(44-38)45-52(49,50)32-17-8-13-29(20-32)24-48/h7-8,11-13,17,20-24,26,30-31,35-36H,9-10,14-16,18-19,25H2,1-6H3,(H,43,44,45).
What are the key properties of 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?
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 has a molecular weight of 725.96 g/mol, XLogP of 7.42, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174171701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).