10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one

C36H40FN5O2S — CID 58044182

IUPAC10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
SMILESCCc1c(-c2cn(C)c(=O)c(Nc3ccc4c(c3)CCN(CC)C4)n2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C36H40FN5O2S/c1-6-25-27(15-23(37)16-30(25)42-13-11-26-28-17-36(3,4)18-31(28)45-32(26)34(42)43)29-20-40(5)35(44)33(39-29)38-24-9-8-22-19-41(7-2)12-10-21(22)14-24/h8-9,14-16,20H,6-7,10-13,17-19H2,1-5H3,(H,38,39)
InChIKeyZPNOGLXRWGQRBZ-UHFFFAOYSA-N
MW625.81 g/mol
LogP6.66
Rot. Bonds6

About 10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one

10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one (PubChem CID 58044182) has the molecular formula C36H40FN5O2S and a molecular weight of 625.81 g/mol. Its IUPAC name is 10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one.

Molecular Properties

Compound Name10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
PubChem CID58044182
Molecular FormulaC36H40FN5O2S
Molecular Weight625.81 g/mol
Exact Mass625.29
IUPAC Name10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
SMILESCCc1c(-c2cn(C)c(=O)c(Nc3ccc4c(c3)CCN(CC)C4)n2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C36H40FN5O2S/c1-6-25-27(15-23(37)16-30(25)42-13-11-26-28-17-36(3,4)18-31(28)45-32(26)34(42)43)29-20-40(5)35(44)33(39-29)38-24-9-8-22-19-41(7-2)12-10-21(22)14-24/h8-9,14-16,20H,6-7,10-13,17-19H2,1-5H3,(H,38,39)
InChIKeyZPNOGLXRWGQRBZ-UHFFFAOYSA-N
XLogP6.66
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one with MolForge

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Launch Full Analysis

Related Compounds

10-[2-ethyl-3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
CID 58043662
2-[2-ethyl-5-fluoro-3-[4-methyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-oxopyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58043926
2-[2-ethyl-3-[5-[[5-(1-ethylazetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluorophenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58044036
10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
CID 58043714
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
2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58043988
2-[2-ethyl-3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58044172
[2-[5-[[(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]methyl]-6-oxo-1H-pyridin-3-yl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate
CID 135149081
2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane
CID 160903154
[2-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-4-fluoro-6-(1-oxo-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-2-yl)phenyl]methyl acetate
CID 67016583
5-[3-(4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl)-5-fluoro-2-(hydroxymethyl)phenyl]-1-methyl-3-[(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyridin-2-one
CID 67016379
[2-bromo-6-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)phenyl]methyl acetate
CID 67016211

Frequently Asked Questions

What is the IUPAC name of 10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The IUPAC name of 10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one (CID 58044182) is 10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one.
What is the SMILES notation for 10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The canonical SMILES for 10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one is CCc1c(-c2cn(C)c(=O)c(Nc3ccc4c(c3)CCN(CC)C4)n2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O.
What is the InChIKey of 10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The InChIKey is ZPNOGLXRWGQRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O2S/c1-6-25-27(15-23(37)16-30(25)42-13-11-26-28-17-36(3,4)18-31(28)45-32(26)34(42)43)29-20-40(5)35(44)33(39-29)38-24-9-8-22-19-41(7-2)12-10-21(22)14-24/h8-9,14-16,20H,6-7,10-13,17-19H2,1-5H3,(H,38,39).
What are the key properties of 10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one has a molecular weight of 625.81 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-ethyl-3-[6-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-methyl-5-oxopyrazin-2-yl]-5-fluorophenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one is sourced from PubChem (CID 58044182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).