N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide

C30H28F3N7O3S2 — CID 69264800

IUPACN-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESCN(c1ccc2c(c1)nc(NC(=O)Cc1cccc(SC(F)(F)F)c1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIInChI=1S/C30H28F3N7O3S2/c1-39(26-13-14-34-28(37-26)35-21-9-7-19(8-10-21)18-45(3,42)43)22-11-12-25-24(17-22)36-29(40(25)2)38-27(41)16-20-5-4-6-23(15-20)44-30(31,32)33/h4-15,17H,16,18H2,1-3H3,(H,34,35,37)(H,36,38,41)
InChIKeyNBGGDSPMHASSKR-UHFFFAOYSA-N
MW655.73 g/mol
LogP6.21
Rot. Bonds10

About N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide

N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide (PubChem CID 69264800) has the molecular formula C30H28F3N7O3S2 and a molecular weight of 655.73 g/mol. Its IUPAC name is N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide
PubChem CID69264800
Molecular FormulaC30H28F3N7O3S2
Molecular Weight655.73 g/mol
Exact Mass655.16
IUPAC NameN-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESCN(c1ccc2c(c1)nc(NC(=O)Cc1cccc(SC(F)(F)F)c1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIInChI=1S/C30H28F3N7O3S2/c1-39(26-13-14-34-28(37-26)35-21-9-7-19(8-10-21)18-45(3,42)43)22-11-12-25-24(17-22)36-29(40(25)2)38-27(41)16-20-5-4-6-23(15-20)44-30(31,32)33/h4-15,17H,16,18H2,1-3H3,(H,34,35,37)(H,36,38,41)
InChIKeyNBGGDSPMHASSKR-UHFFFAOYSA-N
XLogP6.21
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.73
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide (CID 69264800) is N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide is CN(c1ccc2c(c1)nc(NC(=O)Cc1cccc(SC(F)(F)F)c1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.
What is the InChIKey of N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is NBGGDSPMHASSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O3S2/c1-39(26-13-14-34-28(37-26)35-21-9-7-19(8-10-21)18-45(3,42)43)22-11-12-25-24(17-22)36-29(40(25)2)38-27(41)16-20-5-4-6-23(15-20)44-30(31,32)33/h4-15,17H,16,18H2,1-3H3,(H,34,35,37)(H,36,38,41).
What are the key properties of N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 655.73 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 69264800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).