2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

C34H39FN6O3S — CID 67016362

IUPAC2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCN(C)CCN(C)c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C34H39FN6O3S/c1-38(2)13-14-39(3)23-9-10-31(36-18-23)37-28-15-21(19-40(4)33(28)43)26-16-22(35)17-29(27(26)20-42)41-12-11-25-24-7-5-6-8-30(24)45-32(25)34(41)44/h9-10,15-19,42H,5-8,11-14,20H2,1-4H3,(H,36,37)
InChIKeyAVYNODKMZICTSV-UHFFFAOYSA-N
MW630.79 g/mol
LogP4.96
Rot. Bonds9

About 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 67016362) has the molecular formula C34H39FN6O3S and a molecular weight of 630.79 g/mol. Its IUPAC name is 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID67016362
Molecular FormulaC34H39FN6O3S
Molecular Weight630.79 g/mol
Exact Mass630.28
IUPAC Name2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCN(C)CCN(C)c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C34H39FN6O3S/c1-38(2)13-14-39(3)23-9-10-31(36-18-23)37-28-15-21(19-40(4)33(28)43)26-16-22(35)17-29(27(26)20-42)41-12-11-25-24-7-5-6-8-30(24)45-32(25)34(41)44/h9-10,15-19,42H,5-8,11-14,20H2,1-4H3,(H,36,37)
InChIKeyAVYNODKMZICTSV-UHFFFAOYSA-N
XLogP4.96
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.79
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 67016362) is 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is CN(C)CCN(C)c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is AVYNODKMZICTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O3S/c1-38(2)13-14-39(3)23-9-10-31(36-18-23)37-28-15-21(19-40(4)33(28)43)26-16-22(35)17-29(27(26)20-42)41-12-11-25-24-7-5-6-8-30(24)45-32(25)34(41)44/h9-10,15-19,42H,5-8,11-14,20H2,1-4H3,(H,36,37).
What are the key properties of 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 630.79 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 67016362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).