4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide

C31H32N8O5S — CID 69264837

IUPAC4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc3c(N(C)c4ccnc(Nc5cccc(S(=O)(=O)N6CCOCC6)c5)n4)cccc3n2C)cc1
InChIInChI=1S/C31H32N8O5S/c1-37(25-8-5-9-26-28(25)35-31(38(26)2)36-29(40)21-10-12-23(43-3)13-11-21)27-14-15-32-30(34-27)33-22-6-4-7-24(20-22)45(41,42)39-16-18-44-19-17-39/h4-15,20H,16-19H2,1-3H3,(H,32,33,34)(H,35,36,40)
InChIKeyDFWHZIXFMWXECL-UHFFFAOYSA-N
MW628.72 g/mol
LogP4.16
Rot. Bonds9

About 4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide

4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide (PubChem CID 69264837) has the molecular formula C31H32N8O5S and a molecular weight of 628.72 g/mol. Its IUPAC name is 4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide
PubChem CID69264837
Molecular FormulaC31H32N8O5S
Molecular Weight628.72 g/mol
Exact Mass628.22
IUPAC Name4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc3c(N(C)c4ccnc(Nc5cccc(S(=O)(=O)N6CCOCC6)c5)n4)cccc3n2C)cc1
InChIInChI=1S/C31H32N8O5S/c1-37(25-8-5-9-26-28(25)35-31(38(26)2)36-29(40)21-10-12-23(43-3)13-11-21)27-14-15-32-30(34-27)33-22-6-4-7-24(20-22)45(41,42)39-16-18-44-19-17-39/h4-15,20H,16-19H2,1-3H3,(H,32,33,34)(H,35,36,40)
InChIKeyDFWHZIXFMWXECL-UHFFFAOYSA-N
XLogP4.16
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide (CID 69264837) is 4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nc3c(N(C)c4ccnc(Nc5cccc(S(=O)(=O)N6CCOCC6)c5)n4)cccc3n2C)cc1.
What is the InChIKey of 4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide?
The InChIKey is DFWHZIXFMWXECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O5S/c1-37(25-8-5-9-26-28(25)35-31(38(26)2)36-29(40)21-10-12-23(43-3)13-11-21)27-14-15-32-30(34-27)33-22-6-4-7-24(20-22)45(41,42)39-16-18-44-19-17-39/h4-15,20H,16-19H2,1-3H3,(H,32,33,34)(H,35,36,40).
What are the key properties of 4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide?
4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide has a molecular weight of 628.72 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-methyl-4-[methyl-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 69264837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).