[N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate

C32H31FN6O4S — CID 87710222

About [N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate

[N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate (PubChem CID 87710222) has the molecular formula C32H31FN6O4S and a molecular weight of 614.70 g/mol. Its IUPAC name is [N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate.

Molecular Properties

• Compound Name: [N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate
• PubChem CID: 87710222
• Molecular Formula: C32H31FN6O4S
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.21
• IUPAC Name: [N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate
• SMILES: CN1CCC(Cn2ccc3cc(-c4cc(Nc5ccc(N(OC=O)S(=O)(=O)c6ccccc6F)cc5)ncn4)ccc32)CC1
• InChI: InChI=1S/C32H31FN6O4S/c1-37-15-12-23(13-16-37)20-38-17-14-25-18-24(6-11-30(25)38)29-19-32(35-21-34-29)36-26-7-9-27(10-8-26)39(43-22-40)44(41,42)31-5-3-2-4-28(31)33/h2-11,14,17-19,21-23H,12-13,15-16,20H2,1H3,(H,34,35,36)
• InChIKey: HRRDZJDOEBFUTR-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

The IUPAC name of [N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate (CID 87710222) is [N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate.

What is the SMILES notation for [N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

The canonical SMILES for [N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate is CN1CCC(Cn2ccc3cc(-c4cc(Nc5ccc(N(OC=O)S(=O)(=O)c6ccccc6F)cc5)ncn4)ccc32)CC1.

What is the InChIKey of [N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

The InChIKey is HRRDZJDOEBFUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O4S/c1-37-15-12-23(13-16-37)20-38-17-14-25-18-24(6-11-30(25)38)29-19-32(35-21-34-29)36-26-7-9-27(10-8-26)39(43-22-40)44(41,42)31-5-3-2-4-28(31)33/h2-11,14,17-19,21-23H,12-13,15-16,20H2,1H3,(H,34,35,36).

What are the key properties of [N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

[N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate has a molecular weight of 614.70 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate is sourced from PubChem (CID 87710222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).