N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide

C28H27FN6O2S — CID 69134890

IUPACN-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide
SMILESCN(C)CCn1ccc2cc(-c3cc(Nc4ccc(NS(=O)(=O)c5ccccc5F)cc4)ncn3)ccc21
InChIInChI=1S/C28H27FN6O2S/c1-34(2)15-16-35-14-13-21-17-20(7-12-26(21)35)25-18-28(31-19-30-25)32-22-8-10-23(11-9-22)33-38(36,37)27-6-4-3-5-24(27)29/h3-14,17-19,33H,15-16H2,1-2H3,(H,30,31,32)
InChIKeyAOQUBTIFSDCIMH-UHFFFAOYSA-N
MW530.63 g/mol
LogP5.34
Rot. Bonds9

About N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide

N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 69134890) has the molecular formula C28H27FN6O2S and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide
PubChem CID69134890
Molecular FormulaC28H27FN6O2S
Molecular Weight530.63 g/mol
Exact Mass530.19
IUPAC NameN-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide
SMILESCN(C)CCn1ccc2cc(-c3cc(Nc4ccc(NS(=O)(=O)c5ccccc5F)cc4)ncn3)ccc21
InChIInChI=1S/C28H27FN6O2S/c1-34(2)15-16-35-14-13-21-17-20(7-12-26(21)35)25-18-28(31-19-30-25)32-22-8-10-23(11-9-22)33-38(36,37)27-6-4-3-5-24(27)29/h3-14,17-19,33H,15-16H2,1-2H3,(H,30,31,32)
InChIKeyAOQUBTIFSDCIMH-UHFFFAOYSA-N
XLogP5.34
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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
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
2,4-difluoro-N-[4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135721
[N-(2-fluorophenyl)sulfonyl-4-[[6-[1-[(1-methylpiperidin-4-yl)methyl]indol-5-yl]pyrimidin-4-yl]amino]anilino] formate
CID 87710222
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-pyrrolidin-1-ylpropyl)indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69134956
[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
4-methoxy-N-[4-[[6-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 69135926
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-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 N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide (CID 69134890) is N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide is CN(C)CCn1ccc2cc(-c3cc(Nc4ccc(NS(=O)(=O)c5ccccc5F)cc4)ncn3)ccc21.
What is the InChIKey of N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is AOQUBTIFSDCIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2S/c1-34(2)15-16-35-14-13-21-17-20(7-12-26(21)35)25-18-28(31-19-30-25)32-22-8-10-23(11-9-22)33-38(36,37)27-6-4-3-5-24(27)29/h3-14,17-19,33H,15-16H2,1-2H3,(H,30,31,32).
What are the key properties of N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide?
N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 530.63 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 69134890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).