2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C32H33FN6O2S — CID 69134698

IUPAC2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCN1CCC(CCn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6ccccc6F)cc5)ncn4)ccc32)CC1
InChIInChI=1S/C32H33FN6O2S/c1-38-16-12-23(13-17-38)14-18-39-19-15-25-20-24(6-11-30(25)39)29-21-32(35-22-34-29)36-26-7-9-27(10-8-26)37-42(40,41)31-5-3-2-4-28(31)33/h2-11,15,19-23,37H,12-14,16-18H2,1H3,(H,34,35,36)
InChIKeySQSKTEAEXBRANO-UHFFFAOYSA-N
MW584.72 g/mol
LogP6.51
Rot. Bonds9

About 2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69134698) has the molecular formula C32H33FN6O2S and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID69134698
Molecular FormulaC32H33FN6O2S
Molecular Weight584.72 g/mol
Exact Mass584.24
IUPAC Name2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCN1CCC(CCn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6ccccc6F)cc5)ncn4)ccc32)CC1
InChIInChI=1S/C32H33FN6O2S/c1-38-16-12-23(13-17-38)14-18-39-19-15-25-20-24(6-11-30(25)39)29-21-32(35-22-34-29)36-26-7-9-27(10-8-26)37-42(40,41)31-5-3-2-4-28(31)33/h2-11,15,19-23,37H,12-14,16-18H2,1H3,(H,34,35,36)
InChIKeySQSKTEAEXBRANO-UHFFFAOYSA-N
XLogP6.51
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide with MolForge

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Related Compounds

Nvs-cecr2-1
CID 117072550
3-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 10180652
N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 149905725
1-(Benzenesulfonyl)-4-piperazin-1-ylpyrrolo[3,2-c]pyridine
CID 67156504
1-(3-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469115
3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949546
3-({4-[(2-benzyl-3-methyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949702
4-((4-((2,3-dimethyl-2H-indazole-6-yl)(methyl) amino)pyrimidin-2-yl)amino) benzenesulfonamide (P2b)
CID 74982356
6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propyl-pyrimidin-4-amine
CID 155903114
1-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(pyrimidin-5-yl)-1H-indole
CID 52942395
N-[4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 50943512
N-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 50943588

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 69134698) is 2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is CN1CCC(CCn2ccc3cc(-c4cc(Nc5ccc(NS(=O)(=O)c6ccccc6F)cc5)ncn4)ccc32)CC1.
What is the InChIKey of 2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is SQSKTEAEXBRANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O2S/c1-38-16-12-23(13-17-38)14-18-39-19-15-25-20-24(6-11-30(25)39)29-21-32(35-22-34-29)36-26-7-9-27(10-8-26)37-42(40,41)31-5-3-2-4-28(31)33/h2-11,15,19-23,37H,12-14,16-18H2,1H3,(H,34,35,36).
What are the key properties of 2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 584.72 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69134698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).