[N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate

C32H31FN6O4S — CID 87710280

About [N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate

[N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate (PubChem CID 87710280) has the molecular formula C32H31FN6O4S and a molecular weight of 614.70 g/mol. Its IUPAC name is [N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate.

Molecular Properties

• Compound Name: [N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate
• PubChem CID: 87710280
• Molecular Formula: C32H31FN6O4S
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.21
• IUPAC Name: [N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate
• SMILES: Cc1ccc(S(=O)(=O)N(OC=O)c2ccc(Nc3cc(-c4ccc5c(ccn5CCN5CCCC5)c4)ncn3)cc2)c(F)c1
• InChI: InChI=1S/C32H31FN6O4S/c1-23-4-11-31(28(33)18-23)44(41,42)39(43-22-40)27-8-6-26(7-9-27)36-32-20-29(34-21-35-32)24-5-10-30-25(19-24)12-15-38(30)17-16-37-13-2-3-14-37/h4-12,15,18-22H,2-3,13-14,16-17H2,1H3,(H,34,35,36)
• InChIKey: SZUJNSWGIQGAIN-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	5.67
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-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

The IUPAC name of [N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate (CID 87710280) is [N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate.

What is the SMILES notation for [N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

The canonical SMILES for [N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate is Cc1ccc(S(=O)(=O)N(OC=O)c2ccc(Nc3cc(-c4ccc5c(ccn5CCN5CCCC5)c4)ncn3)cc2)c(F)c1.

What is the InChIKey of [N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

The InChIKey is SZUJNSWGIQGAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O4S/c1-23-4-11-31(28(33)18-23)44(41,42)39(43-22-40)27-8-6-26(7-9-27)36-32-20-29(34-21-35-32)24-5-10-30-25(19-24)12-15-38(30)17-16-37-13-2-3-14-37/h4-12,15,18-22H,2-3,13-14,16-17H2,1H3,(H,34,35,36).

What are the key properties of [N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate?

[N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate has a molecular weight of 614.70 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate is sourced from PubChem (CID 87710280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).