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

C32H34N6O3S — CID 69134956

IUPAC4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4ccc5c(ccn5CCCN5CCCC5)c4)ncn3)cc2)cc1
InChIInChI=1S/C32H34N6O3S/c1-41-28-10-12-29(13-11-28)42(39,40)36-27-8-6-26(7-9-27)35-32-22-30(33-23-34-32)24-5-14-31-25(21-24)15-20-38(31)19-4-18-37-16-2-3-17-37/h5-15,20-23,36H,2-4,16-19H2,1H3,(H,33,34,35)
InChIKeyWLPAKXUOCOHSKP-UHFFFAOYSA-N
MW582.73 g/mol
LogP6.14
Rot. Bonds11

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

4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69134956) has the molecular formula C32H34N6O3S and a molecular weight of 582.73 g/mol. Its IUPAC name is 4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID69134956
Molecular FormulaC32H34N6O3S
Molecular Weight582.73 g/mol
Exact Mass582.24
IUPAC Name4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4ccc5c(ccn5CCCN5CCCC5)c4)ncn3)cc2)cc1
InChIInChI=1S/C32H34N6O3S/c1-41-28-10-12-29(13-11-28)42(39,40)36-27-8-6-26(7-9-27)35-32-22-30(33-23-34-32)24-5-14-31-25(21-24)15-20-38(31)19-4-18-37-16-2-3-17-37/h5-15,20-23,36H,2-4,16-19H2,1H3,(H,33,34,35)
InChIKeyWLPAKXUOCOHSKP-UHFFFAOYSA-N
XLogP6.14
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 56.14
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
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-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134957
2,4-difluoro-N-[4-[[6-[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69136508
4-phenyl-N-[1-(3-piperidin-1-ylpropyl)indol-5-yl]benzenesulfonamide
CID 25184428
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
N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide
CID 69134890
[N-(2-fluoro-4-methylphenyl)sulfonyl-4-[[6-[1-(2-pyrrolidin-1-ylethyl)indol-5-yl]pyrimidin-4-yl]amino]anilino] formate
CID 87710280
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-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluoro-4-methylbenzenesulfonamide
CID 69135880
2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135721

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 69134956) is 4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-c4ccc5c(ccn5CCCN5CCCC5)c4)ncn3)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is WLPAKXUOCOHSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3S/c1-41-28-10-12-29(13-11-28)42(39,40)36-27-8-6-26(7-9-27)35-32-22-30(33-23-34-32)24-5-14-31-25(21-24)15-20-38(31)19-4-18-37-16-2-3-17-37/h5-15,20-23,36H,2-4,16-19H2,1H3,(H,33,34,35).
What are the key properties of 4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 582.73 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-[[6-[1-(3-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69134956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).