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

C32H33FN6O2S — CID 69134938

IUPAC4-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)c6ccc(F)cc6)cc5)ncn4)ccc32)CC1
InChIInChI=1S/C32H33FN6O2S/c1-38-16-12-23(13-17-38)14-18-39-19-15-25-20-24(2-11-31(25)39)30-21-32(35-22-34-30)36-27-5-7-28(8-6-27)37-42(40,41)29-9-3-26(33)4-10-29/h2-11,15,19-23,37H,12-14,16-18H2,1H3,(H,34,35,36)
InChIKeyBUAFEFJHJJXSJF-UHFFFAOYSA-N
MW584.72 g/mol
LogP6.51
Rot. Bonds9

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

4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 69134938) has the molecular formula C32H33FN6O2S and a molecular weight of 584.72 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID69134938
Molecular FormulaC32H33FN6O2S
Molecular Weight584.72 g/mol
Exact Mass584.24
IUPAC Name4-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)c6ccc(F)cc6)cc5)ncn4)ccc32)CC1
InChIInChI=1S/C32H33FN6O2S/c1-38-16-12-23(13-17-38)14-18-39-19-15-25-20-24(2-11-31(25)39)30-21-32(35-22-34-30)36-27-5-7-28(8-6-27)37-42(40,41)29-9-3-26(33)4-10-29/h2-11,15,19-23,37H,12-14,16-18H2,1H3,(H,34,35,36)
InChIKeyBUAFEFJHJJXSJF-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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 69134938) is 4-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 4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-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)c6ccc(F)cc6)cc5)ncn4)ccc32)CC1.
What is the InChIKey of 4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is BUAFEFJHJJXSJF-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(2-11-31(25)39)30-21-32(35-22-34-30)36-27-5-7-28(8-6-27)37-42(40,41)29-9-3-26(33)4-10-29/h2-11,15,19-23,37H,12-14,16-18H2,1H3,(H,34,35,36).
What are the key properties of 4-fluoro-N-[4-[[6-[1-[2-(1-methylpiperidin-4-yl)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
4-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 4-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 69134938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).