[N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate

C32H31F2N7O4S — CID 87710743

About [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate

[N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate (PubChem CID 87710743) has the molecular formula C32H31F2N7O4S and a molecular weight of 647.71 g/mol. Its IUPAC name is [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate.

Molecular Properties

• Compound Name: [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate
• PubChem CID: 87710743
• Molecular Formula: C32H31F2N7O4S
• Molecular Weight: 647.71 g/mol
• Exact Mass: 647.21
• IUPAC Name: [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate
• SMILES: CN1CCN(CCn2ccc3cc(-c4cc(Nc5ccc(N(OC=O)S(=O)(=O)c6c(F)cccc6F)cc5)ncn4)ccc32)CC1
• InChI: InChI=1S/C32H31F2N7O4S/c1-38-13-15-39(16-14-38)17-18-40-12-11-24-19-23(5-10-30(24)40)29-20-31(36-21-35-29)37-25-6-8-26(9-7-25)41(45-22-42)46(43,44)32-27(33)3-2-4-28(32)34/h2-12,19-22H,13-18H2,1H3,(H,35,36,37)
• InChIKey: RYASKUGAEQZGLY-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.71
LogP ≤ 5	4.65
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-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

The IUPAC name of [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate (CID 87710743) is [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate.

What is the SMILES notation for [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

The canonical SMILES for [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate is CN1CCN(CCn2ccc3cc(-c4cc(Nc5ccc(N(OC=O)S(=O)(=O)c6c(F)cccc6F)cc5)ncn4)ccc32)CC1.

What is the InChIKey of [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

The InChIKey is RYASKUGAEQZGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O4S/c1-38-13-15-39(16-14-38)17-18-40-12-11-24-19-23(5-10-30(24)40)29-20-31(36-21-35-29)37-25-6-8-26(9-7-25)41(45-22-42)46(43,44)32-27(33)3-2-4-28(32)34/h2-12,19-22H,13-18H2,1H3,(H,35,36,37).

What are the key properties of [N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

[N-(2,6-difluorophenyl)sulfonyl-4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate has a molecular weight of 647.71 g/mol, XLogP of 4.65, 11 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-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate is sourced from PubChem (CID 87710743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).