[N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]pyrimidin-4-yl]amino]anilino] formate

C29H27F2N7O4S — CID 87710262

About [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]pyrimidin-4-yl]amino]anilino] formate

[N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]pyrimidin-4-yl]amino]anilino] formate (PubChem CID 87710262) has the molecular formula C29H27F2N7O4S and a molecular weight of 607.64 g/mol. Its IUPAC name is [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]pyrimidin-4-yl]amino]anilino] formate.

Molecular Properties

• Compound Name: [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]pyrimidin-4-yl]amino]anilino] formate
• PubChem CID: 87710262
• Molecular Formula: C29H27F2N7O4S
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.18
• IUPAC Name: [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]pyrimidin-4-yl]amino]anilino] formate
• SMILES: CN(C)CCCn1cnc2cc(-c3cc(Nc4ccc(N(OC=O)S(=O)(=O)c5c(F)cccc5F)cc4)ncn3)ccc21
• InChI: InChI=1S/C29H27F2N7O4S/c1-36(2)13-4-14-37-18-34-26-15-20(7-12-27(26)37)25-16-28(33-17-32-25)35-21-8-10-22(11-9-21)38(42-19-39)43(40,41)29-23(30)5-3-6-24(29)31/h3,5-12,15-19H,4,13-14H2,1-2H3,(H,32,33,35)
• InChIKey: LTYFULALFNTYOG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 122.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

The IUPAC name of [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]pyrimidin-4-yl]amino]anilino] formate (CID 87710262) is [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]pyrimidin-4-yl]amino]anilino] formate.

What is the SMILES notation for [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

The canonical SMILES for [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]pyrimidin-4-yl]amino]anilino] formate is CN(C)CCCn1cnc2cc(-c3cc(Nc4ccc(N(OC=O)S(=O)(=O)c5c(F)cccc5F)cc4)ncn3)ccc21.

What is the InChIKey of [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

The InChIKey is LTYFULALFNTYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N7O4S/c1-36(2)13-4-14-37-18-34-26-15-20(7-12-27(26)37)25-16-28(33-17-32-25)35-21-8-10-22(11-9-21)38(42-19-39)43(40,41)29-23(30)5-3-6-24(29)31/h3,5-12,15-19H,4,13-14H2,1-2H3,(H,32,33,35).

What are the key properties of [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

[N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]pyrimidin-4-yl]amino]anilino] formate has a molecular weight of 607.64 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[3-(dimethylamino)propyl]benzimidazol-5-yl]pyrimidin-4-yl]amino]anilino] formate is sourced from PubChem (CID 87710262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).