3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one

C35H43FN6O2S — CID 140628364

IUPAC3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one
SMILESCN(C)CCN(C)c1ccc(Nc2cc(-c3cc(F)cc(C4NCCc5c4sc4c5CC(C)(C)C4)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H43FN6O2S/c1-35(2)16-27-24-9-10-37-32(33(24)45-30(27)17-35)26-15-22(36)14-25(28(26)20-43)21-13-29(34(44)42(6)19-21)39-31-8-7-23(18-38-31)41(5)12-11-40(3)4/h7-8,13-15,18-19,32,37,43H,9-12,16-17,20H2,1-6H3,(H,38,39)
InChIKeyOMQOMSTVEBHQMU-UHFFFAOYSA-N
MW630.83 g/mol
LogP5.24
Rot. Bonds9

About 3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one

3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one (PubChem CID 140628364) has the molecular formula C35H43FN6O2S and a molecular weight of 630.83 g/mol. Its IUPAC name is 3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one.

Molecular Properties

Compound Name3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one
PubChem CID140628364
Molecular FormulaC35H43FN6O2S
Molecular Weight630.83 g/mol
Exact Mass630.32
IUPAC Name3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one
SMILESCN(C)CCN(C)c1ccc(Nc2cc(-c3cc(F)cc(C4NCCc5c4sc4c5CC(C)(C)C4)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H43FN6O2S/c1-35(2)16-27-24-9-10-37-32(33(24)45-30(27)17-35)26-15-22(36)14-25(28(26)20-43)21-13-29(34(44)42(6)19-21)39-31-8-7-23(18-38-31)41(5)12-11-40(3)4/h7-8,13-15,18-19,32,37,43H,9-12,16-17,20H2,1-6H3,(H,38,39)
InChIKeyOMQOMSTVEBHQMU-UHFFFAOYSA-N
XLogP5.24
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one?
The IUPAC name of 3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one (CID 140628364) is 3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one.
What is the SMILES notation for 3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one?
The canonical SMILES for 3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one is CN(C)CCN(C)c1ccc(Nc2cc(-c3cc(F)cc(C4NCCc5c4sc4c5CC(C)(C)C4)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one?
The InChIKey is OMQOMSTVEBHQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN6O2S/c1-35(2)16-27-24-9-10-37-32(33(24)45-30(27)17-35)26-15-22(36)14-25(28(26)20-43)21-13-29(34(44)42(6)19-21)39-31-8-7-23(18-38-31)41(5)12-11-40(3)4/h7-8,13-15,18-19,32,37,43H,9-12,16-17,20H2,1-6H3,(H,38,39).
What are the key properties of 3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one?
3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one has a molecular weight of 630.83 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-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-methylpyridin-2-one is sourced from PubChem (CID 140628364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).