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

C31H30F2N6O2S — CID 69135721

IUPAC2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCN1CCC(Cn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6ccc(F)cc6F)cc5)ncn4)ccc32)CC1
InChIInChI=1S/C31H30F2N6O2S/c1-38-13-10-21(11-14-38)19-39-15-12-23-16-22(2-8-29(23)39)28-18-31(35-20-34-28)36-25-4-6-26(7-5-25)37-42(40,41)30-9-3-24(32)17-27(30)33/h2-9,12,15-18,20-21,37H,10-11,13-14,19H2,1H3,(H,34,35,36)
InChIKeyPUMUGFPLLLWWJC-UHFFFAOYSA-N
MW588.68 g/mol
LogP6.26
Rot. Bonds8

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

2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69135721) has the molecular formula C31H30F2N6O2S and a molecular weight of 588.68 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID69135721
Molecular FormulaC31H30F2N6O2S
Molecular Weight588.68 g/mol
Exact Mass588.21
IUPAC Name2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCN1CCC(Cn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6ccc(F)cc6F)cc5)ncn4)ccc32)CC1
InChIInChI=1S/C31H30F2N6O2S/c1-38-13-10-21(11-14-38)19-39-15-12-23-16-22(2-8-29(23)39)28-18-31(35-20-34-28)36-25-4-6-26(7-5-25)37-42(40,41)30-9-3-24(32)17-27(30)33/h2-9,12,15-18,20-21,37H,10-11,13-14,19H2,1H3,(H,34,35,36)
InChIKeyPUMUGFPLLLWWJC-UHFFFAOYSA-N
XLogP6.26
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69136508
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-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
[N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate
CID 87710222
N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide
CID 69134890
2-fluoro-N-[4-[[6-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethoxy]phenyl]pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 69134950
N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide
CID 69135880
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
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-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135836
4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135926
4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134956

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 69135721) is 2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is CN1CCC(Cn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6ccc(F)cc6F)cc5)ncn4)ccc32)CC1.
What is the InChIKey of 2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is PUMUGFPLLLWWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O2S/c1-38-13-10-21(11-14-38)19-39-15-12-23-16-22(2-8-29(23)39)28-18-31(35-20-34-28)36-25-4-6-26(7-5-25)37-42(40,41)30-9-3-24(32)17-27(30)33/h2-9,12,15-18,20-21,37H,10-11,13-14,19H2,1H3,(H,34,35,36).
What are the key properties of 2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 588.68 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69135721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).