5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one

C33H35FN6O2S — CID 58266984

IUPAC5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(CC(=O)c5nc6c(s5)C5CCC6CC5)c4)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C33H35FN6O2S/c1-38-11-13-40(14-12-38)25-8-10-29(35-18-25)36-27-16-24(19-39(2)33(27)42)22-7-9-26(34)23(15-22)17-28(41)32-37-30-20-3-5-21(6-4-20)31(30)43-32/h7-10,15-16,18-21H,3-6,11-14,17H2,1-2H3,(H,35,36)
InChIKeyAAUHEHMWEHXDOJ-UHFFFAOYSA-N
MW598.75 g/mol
LogP5.72
Rot. Bonds7

About 5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one

5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one (PubChem CID 58266984) has the molecular formula C33H35FN6O2S and a molecular weight of 598.75 g/mol. Its IUPAC name is 5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one.

Molecular Properties

Compound Name5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one
PubChem CID58266984
Molecular FormulaC33H35FN6O2S
Molecular Weight598.75 g/mol
Exact Mass598.25
IUPAC Name5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(CC(=O)c5nc6c(s5)C5CCC6CC5)c4)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C33H35FN6O2S/c1-38-11-13-40(14-12-38)25-8-10-29(35-18-25)36-27-16-24(19-39(2)33(27)42)22-7-9-26(34)23(15-22)17-28(41)32-37-30-20-3-5-21(6-4-20)31(30)43-32/h7-10,15-16,18-21H,3-6,11-14,17H2,1-2H3,(H,35,36)
InChIKeyAAUHEHMWEHXDOJ-UHFFFAOYSA-N
XLogP5.72
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-[4-fluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazin-2-one
CID 58267042
5-(3-amino-2,5-difluorophenyl)-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one
CID 68900378
N-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511776
5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one
CID 58267021
4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
CID 24901369
2-[6-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58043896
2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58044013
8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6-(1-methylcyclopropyl)isoquinolin-1-one
CID 46908027
2-butyl-7-chloro-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 90282289
5-(3-amino-2-fluorophenyl)-3-[[5-[4-(2-methoxyethyl)piperazin-1-yl]-2-pyridinyl]amino]-1-methylpyridin-2-one
CID 68859040
N-[5-[4-[6-[[5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]pentyl]acetamide
CID 155787469
5-bromo-3-[[5-(3-hydroxyazetidin-1-yl)-2-pyridinyl]amino]-1-methylpyridin-2-one
CID 58043923

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one?
The IUPAC name of 5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one (CID 58266984) is 5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one.
What is the SMILES notation for 5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one?
The canonical SMILES for 5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one is CN1CCN(c2ccc(Nc3cc(-c4ccc(F)c(CC(=O)c5nc6c(s5)C5CCC6CC5)c4)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one?
The InChIKey is AAUHEHMWEHXDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O2S/c1-38-11-13-40(14-12-38)25-8-10-29(35-18-25)36-27-16-24(19-39(2)33(27)42)22-7-9-26(34)23(15-22)17-28(41)32-37-30-20-3-5-21(6-4-20)31(30)43-32/h7-10,15-16,18-21H,3-6,11-14,17H2,1-2H3,(H,35,36).
What are the key properties of 5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one?
5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one has a molecular weight of 598.75 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-[2-oxo-2-(3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one is sourced from PubChem (CID 58266984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).