2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C31H31F2N7O2S — CID 69136508

IUPAC2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCN1CCN(CCn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6ccc(F)cc6F)cc5)ncn4)ccc32)CC1
InChIInChI=1S/C31H31F2N7O2S/c1-38-12-14-39(15-13-38)16-17-40-11-10-23-18-22(2-8-29(23)40)28-20-31(35-21-34-28)36-25-4-6-26(7-5-25)37-43(41,42)30-9-3-24(32)19-27(30)33/h2-11,18-21,37H,12-17H2,1H3,(H,34,35,36)
InChIKeyMWWQGQNXMLLCEL-UHFFFAOYSA-N
MW603.70 g/mol
LogP5.17
Rot. Bonds9

About 2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69136508) has the molecular formula C31H31F2N7O2S and a molecular weight of 603.70 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID69136508
Molecular FormulaC31H31F2N7O2S
Molecular Weight603.70 g/mol
Exact Mass603.22
IUPAC Name2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCN1CCN(CCn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6ccc(F)cc6F)cc5)ncn4)ccc32)CC1
InChIInChI=1S/C31H31F2N7O2S/c1-38-12-14-39(15-13-38)16-17-40-11-10-23-18-22(2-8-29(23)40)28-20-31(35-21-34-28)36-25-4-6-26(7-5-25)37-43(41,42)30-9-3-24(32)19-27(30)33/h2-11,18-21,37H,12-17H2,1H3,(H,34,35,36)
InChIKeyMWWQGQNXMLLCEL-UHFFFAOYSA-N
XLogP5.17
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.70
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135721
2,6-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid
CID 69135898
2-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134927
3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69136522
4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135926
N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide
CID 69134890
N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide
CID 69135880
[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
[N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate
CID 87710280
3-fluoro-4-methoxy-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide;formic acid
CID 69136484
2,6-difluoro-N-[4-[[6-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135627
2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 69134950

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 69136508) is 2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is CN1CCN(CCn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6ccc(F)cc6F)cc5)ncn4)ccc32)CC1.
What is the InChIKey of 2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is MWWQGQNXMLLCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N7O2S/c1-38-12-14-39(15-13-38)16-17-40-11-10-23-18-22(2-8-29(23)40)28-20-31(35-21-34-28)36-25-4-6-26(7-5-25)37-43(41,42)30-9-3-24(32)19-27(30)33/h2-11,18-21,37H,12-17H2,1H3,(H,34,35,36).
What are the key properties of 2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 603.70 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69136508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).