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

C33H37N7O3S — CID 69135926

IUPAC4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4ccc5c(ccn5CCCN5CCN(C)CC5)c4)ncn3)cc2)cc1
InChIInChI=1S/C33H37N7O3S/c1-38-18-20-39(21-19-38)15-3-16-40-17-14-26-22-25(4-13-32(26)40)31-23-33(35-24-34-31)36-27-5-7-28(8-6-27)37-44(41,42)30-11-9-29(43-2)10-12-30/h4-14,17,22-24,37H,3,15-16,18-21H2,1-2H3,(H,34,35,36)
InChIKeyNDTAOXLNJVYIQZ-UHFFFAOYSA-N
MW611.77 g/mol
LogP5.29
Rot. Bonds11

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

4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69135926) has the molecular formula C33H37N7O3S and a molecular weight of 611.77 g/mol. Its IUPAC name is 4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID69135926
Molecular FormulaC33H37N7O3S
Molecular Weight611.77 g/mol
Exact Mass611.27
IUPAC Name4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4ccc5c(ccn5CCCN5CCN(C)CC5)c4)ncn3)cc2)cc1
InChIInChI=1S/C33H37N7O3S/c1-38-18-20-39(21-19-38)15-3-16-40-17-14-26-22-25(4-13-32(26)40)31-23-33(35-24-34-31)36-27-5-7-28(8-6-27)37-44(41,42)30-11-9-29(43-2)10-12-30/h4-14,17,22-24,37H,3,15-16,18-21H2,1-2H3,(H,34,35,36)
InChIKeyNDTAOXLNJVYIQZ-UHFFFAOYSA-N
XLogP5.29
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]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

4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134956
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
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
4-methoxy-N-[4-[[6-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134957
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-4-methyl-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134927
[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
2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135721
4-fluoro-N-[4-[[6-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135836
N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide
CID 69134890

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 69135926) is 4-methoxy-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 4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4ccc5c(ccn5CCCN5CCN(C)CC5)c4)ncn3)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is NDTAOXLNJVYIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3S/c1-38-18-20-39(21-19-38)15-3-16-40-17-14-26-22-25(4-13-32(26)40)31-23-33(35-24-34-31)36-27-5-7-28(8-6-27)37-44(41,42)30-11-9-29(43-2)10-12-30/h4-14,17,22-24,37H,3,15-16,18-21H2,1-2H3,(H,34,35,36).
What are the key properties of 4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 611.77 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69135926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).