[1-(2,5-difluorophenyl)cyclopropyl]-[[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]amino]methanol

C31H31F2N7O3S — CID 142803422

About [1-(2,5-difluorophenyl)cyclopropyl]-[[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]amino]methanol

[1-(2,5-difluorophenyl)cyclopropyl]-[[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]amino]methanol (PubChem CID 142803422) has the molecular formula C31H31F2N7O3S and a molecular weight of 619.70 g/mol. Its IUPAC name is [1-(2,5-difluorophenyl)cyclopropyl]-[[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]amino]methanol.

Molecular Properties

• Compound Name: [1-(2,5-difluorophenyl)cyclopropyl]-[[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]amino]methanol
• PubChem CID: 142803422
• Molecular Formula: C31H31F2N7O3S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.22
• IUPAC Name: [1-(2,5-difluorophenyl)cyclopropyl]-[[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]amino]methanol
• SMILES: CN(c1ccc2c(c1)nc(NC(O)C1(c3cc(F)ccc3F)CC1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
• InChI: InChI=1S/C31H31F2N7O3S/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/h4-12,15-17,28,41H,13-14,18H2,1-3H3,(H,36,38)(H,34,35,37)
• InChIKey: FIXHBUGGXYNSHH-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 125.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluorophenyl)cyclopropyl]-[[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]amino]methanol?

The IUPAC name of [1-(2,5-difluorophenyl)cyclopropyl]-[[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]amino]methanol (CID 142803422) is [1-(2,5-difluorophenyl)cyclopropyl]-[[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]amino]methanol.

What is the SMILES notation for [1-(2,5-difluorophenyl)cyclopropyl]-[[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]amino]methanol?

The canonical SMILES for [1-(2,5-difluorophenyl)cyclopropyl]-[[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]amino]methanol 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)cyclopropyl]-[[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]amino]methanol?

The InChIKey is FIXHBUGGXYNSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O3S/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/h4-12,15-17,28,41H,13-14,18H2,1-3H3,(H,36,38)(H,34,35,37).

What are the key properties of [1-(2,5-difluorophenyl)cyclopropyl]-[[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]amino]methanol?

[1-(2,5-difluorophenyl)cyclopropyl]-[[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]amino]methanol has a molecular weight of 619.70 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,5-difluorophenyl)cyclopropyl]-[[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]amino]methanol is sourced from PubChem (CID 142803422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).