3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C32H33ClFN7O2S — CID 69136522

IUPAC3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCN1CCN(CCCn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6ccc(F)c(Cl)c6)cc5)ncn4)ccc32)CC1
InChIInChI=1S/C32H33ClFN7O2S/c1-39-15-17-40(18-16-39)12-2-13-41-14-11-24-19-23(3-10-31(24)41)30-21-32(36-22-35-30)37-25-4-6-26(7-5-25)38-44(42,43)27-8-9-29(34)28(33)20-27/h3-11,14,19-22,38H,2,12-13,15-18H2,1H3,(H,35,36,37)
InChIKeyAVPXKLZOHXORJC-UHFFFAOYSA-N
MW634.18 g/mol
LogP6.07
Rot. Bonds10

About 3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69136522) has the molecular formula C32H33ClFN7O2S and a molecular weight of 634.18 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID69136522
Molecular FormulaC32H33ClFN7O2S
Molecular Weight634.18 g/mol
Exact Mass633.21
IUPAC Name3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCN1CCN(CCCn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6ccc(F)c(Cl)c6)cc5)ncn4)ccc32)CC1
InChIInChI=1S/C32H33ClFN7O2S/c1-39-15-17-40(18-16-39)12-2-13-41-14-11-24-19-23(3-10-31(24)41)30-21-32(36-22-35-30)37-25-4-6-26(7-5-25)38-44(42,43)27-8-9-29(34)28(33)20-27/h3-11,14,19-22,38H,2,12-13,15-18H2,1H3,(H,35,36,37)
InChIKeyAVPXKLZOHXORJC-UHFFFAOYSA-N
XLogP6.07
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.18
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69136508
2,6-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-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-fluoro-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134927
2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135721
N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide
CID 69134890
[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-[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-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135627
[N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate
CID 87710280

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 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) is 3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is CN1CCN(CCCn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6ccc(F)c(Cl)c6)cc5)ncn4)ccc32)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is AVPXKLZOHXORJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN7O2S/c1-39-15-17-40(18-16-39)12-2-13-41-14-11-24-19-23(3-10-31(24)41)30-21-32(36-22-35-30)37-25-4-6-26(7-5-25)38-44(42,43)27-8-9-29(34)28(33)20-27/h3-11,14,19-22,38H,2,12-13,15-18H2,1H3,(H,35,36,37).
What are the key properties of 3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 634.18 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69136522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).