N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide

C23H25N7O3S — CID 154454088

IUPACN-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2cc(N(C)c3ccnc(Nc4ccc(CS(C)(=O)=O)cc4)n3)ccc2n1C
InChIInChI=1S/C23H25N7O3S/c1-15(31)25-23-27-19-13-18(9-10-20(19)30(23)3)29(2)21-11-12-24-22(28-21)26-17-7-5-16(6-8-17)14-34(4,32)33/h5-13H,14H2,1-4H3,(H,24,26,28)(H,25,27,31)
InChIKeyCAELBWNDUCKCLL-UHFFFAOYSA-N
MW479.57 g/mol
LogP3.38
Rot. Bonds7

About N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide

N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide (PubChem CID 154454088) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
PubChem CID154454088
Molecular FormulaC23H25N7O3S
Molecular Weight479.57 g/mol
Exact Mass479.17
IUPAC NameN-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2cc(N(C)c3ccnc(Nc4ccc(CS(C)(=O)=O)cc4)n3)ccc2n1C
InChIInChI=1S/C23H25N7O3S/c1-15(31)25-23-27-19-13-18(9-10-20(19)30(23)3)29(2)21-11-12-24-22(28-21)26-17-7-5-16(6-8-17)14-34(4,32)33/h5-13H,14H2,1-4H3,(H,24,26,28)(H,25,27,31)
InChIKeyCAELBWNDUCKCLL-UHFFFAOYSA-N
XLogP3.38
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide?
The IUPAC name of N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide (CID 154454088) is N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide.
What is the SMILES notation for N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide?
The canonical SMILES for N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide is CC(=O)Nc1nc2cc(N(C)c3ccnc(Nc4ccc(CS(C)(=O)=O)cc4)n3)ccc2n1C.
What is the InChIKey of N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide?
The InChIKey is CAELBWNDUCKCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S/c1-15(31)25-23-27-19-13-18(9-10-20(19)30(23)3)29(2)21-11-12-24-22(28-21)26-17-7-5-16(6-8-17)14-34(4,32)33/h5-13H,14H2,1-4H3,(H,24,26,28)(H,25,27,31).
What are the key properties of N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide?
N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide has a molecular weight of 479.57 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide is sourced from PubChem (CID 154454088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).