1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide

C31H29F2N7O3S — CID 59674178

IUPAC1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide
SMILESCN(c1ccc2c(c1)nc(NC(=O)C1(c3cc(F)ccc3F)CC1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIInChI=1S/C31H29F2N7O3S/c1-39(27-12-15-34-29(37-27)35-21-7-4-19(5-8-21)18-44(3,42)43)22-9-11-26-25(17-22)36-30(40(26)2)38-28(41)31(13-14-31)23-16-20(32)6-10-24(23)33/h4-12,15-17H,13-14,18H2,1-3H3,(H,34,35,37)(H,36,38,41)
InChIKeyFPOWAXRDZIHMRM-UHFFFAOYSA-N
MW617.68 g/mol
LogP5.37
Rot. Bonds9

About 1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide

1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 59674178) has the molecular formula C31H29F2N7O3S and a molecular weight of 617.68 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide
PubChem CID59674178
Molecular FormulaC31H29F2N7O3S
Molecular Weight617.68 g/mol
Exact Mass617.20
IUPAC Name1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide
SMILESCN(c1ccc2c(c1)nc(NC(=O)C1(c3cc(F)ccc3F)CC1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIInChI=1S/C31H29F2N7O3S/c1-39(27-12-15-34-29(37-27)35-21-7-4-19(5-8-21)18-44(3,42)43)22-9-11-26-25(17-22)36-30(40(26)2)38-28(41)31(13-14-31)23-16-20(32)6-10-24(23)33/h4-12,15-17H,13-14,18H2,1-3H3,(H,34,35,37)(H,36,38,41)
InChIKeyFPOWAXRDZIHMRM-UHFFFAOYSA-N
XLogP5.37
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide (CID 59674178) is 1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide is CN(c1ccc2c(c1)nc(NC(=O)C1(c3cc(F)ccc3F)CC1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.
What is the InChIKey of 1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is FPOWAXRDZIHMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O3S/c1-39(27-12-15-34-29(37-27)35-21-7-4-19(5-8-21)18-44(3,42)43)22-9-11-26-25(17-22)36-30(40(26)2)38-28(41)31(13-14-31)23-16-20(32)6-10-24(23)33/h4-12,15-17H,13-14,18H2,1-3H3,(H,34,35,37)(H,36,38,41).
What are the key properties of 1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide?
1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 617.68 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59674178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).