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

C34H36FN5O2S — CID 58267042

IUPAC5-[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
SMILESCN1CCN(c2ccc(Nc3nc(-c4ccc(F)c(CC(=O)c5cc6c(s5)C5CCC6CC5)c4)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C34H36FN5O2S/c1-38-13-15-40(16-14-38)26-10-8-25(9-11-26)36-33-34(42)39(2)20-29(37-33)23-7-12-28(35)24(17-23)18-30(41)31-19-27-21-3-5-22(6-4-21)32(27)43-31/h7-12,17,19-22H,3-6,13-16,18H2,1-2H3,(H,36,37)
InChIKeyPGUDPVYUDXUGJD-UHFFFAOYSA-N
MW597.76 g/mol
LogP6.32
Rot. Bonds7

About 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

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 (PubChem CID 58267042) has the molecular formula C34H36FN5O2S and a molecular weight of 597.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID58267042
Molecular FormulaC34H36FN5O2S
Molecular Weight597.76 g/mol
Exact Mass597.26
IUPAC Name5-[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
SMILESCN1CCN(c2ccc(Nc3nc(-c4ccc(F)c(CC(=O)c5cc6c(s5)C5CCC6CC5)c4)cn(C)c3=O)cc2)CC1
InChIInChI=1S/C34H36FN5O2S/c1-38-13-15-40(16-14-38)26-10-8-25(9-11-26)36-33-34(42)39(2)20-29(37-33)23-7-12-28(35)24(17-23)18-30(41)31-19-27-21-3-5-22(6-4-21)32(27)43-31/h7-12,17,19-22H,3-6,13-16,18H2,1-2H3,(H,36,37)
InChIKeyPGUDPVYUDXUGJD-UHFFFAOYSA-N
XLogP6.32
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-[2,4-difluoro-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-(1H-pyrazol-4-ylamino)pyrazin-2-one
CID 58266995
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
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
3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methyl-5-[3-[2-oxo-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]phenyl]pyrazin-2-one
CID 157393421
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
2-chloro-5-fluoro-6-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 57489643
1-methyl-3-[4-(4-methylpiperazin-1-yl)anilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 142494283
5-[(2R,3S)-3-[2-(4-cyclopropyl-2-fluorophenyl)-2-oxoethyl]-2-methylpiperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 159103982
6-methyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(1-oxo-1,4-thiazinan-4-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66895498
4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid
CID 58911122
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluoro-4-methoxyphenyl)methanone;propane
CID 142154080
N-(3-chloro-4-fluorophenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 166596642

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2ccc(Nc3nc(-c4ccc(F)c(CC(=O)c5cc6c(s5)C5CCC6CC5)c4)cn(C)c3=O)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is PGUDPVYUDXUGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O2S/c1-38-13-15-40(16-14-38)26-10-8-25(9-11-26)36-33-34(42)39(2)20-29(37-33)23-7-12-28(35)24(17-23)18-30(41)31-19-27-21-3-5-22(6-4-21)32(27)43-31/h7-12,17,19-22H,3-6,13-16,18H2,1-2H3,(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 597.76 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58267042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).