10-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one

C35H41FN6O3S — CID 58044232

IUPAC10-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
SMILESCN(C)CCN(C)c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H41FN6O3S/c1-35(2)16-26-24-9-10-42(34(45)32(24)46-30(26)17-35)29-15-22(36)14-25(27(29)20-43)21-13-28(33(44)41(6)19-21)38-31-8-7-23(18-37-31)40(5)12-11-39(3)4/h7-8,13-15,18-19,43H,9-12,16-17,20H2,1-6H3,(H,37,38)
InChIKeyHMSYIVTUBHNPQF-UHFFFAOYSA-N
MW644.82 g/mol
LogP5.21
Rot. Bonds9

About 10-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one

10-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one (PubChem CID 58044232) has the molecular formula C35H41FN6O3S and a molecular weight of 644.82 g/mol. Its IUPAC name is 10-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one.

Molecular Properties

Compound Name10-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
PubChem CID58044232
Molecular FormulaC35H41FN6O3S
Molecular Weight644.82 g/mol
Exact Mass644.29
IUPAC Name10-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
SMILESCN(C)CCN(C)c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H41FN6O3S/c1-35(2)16-26-24-9-10-42(34(45)32(24)46-30(26)17-35)29-15-22(36)14-25(27(29)20-43)21-13-28(33(44)41(6)19-21)38-31-8-7-23(18-37-31)40(5)12-11-39(3)4/h7-8,13-15,18-19,43H,9-12,16-17,20H2,1-6H3,(H,37,38)
InChIKeyHMSYIVTUBHNPQF-UHFFFAOYSA-N
XLogP5.21
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-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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Frequently Asked Questions

What is the IUPAC name of 10-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-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-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one (CID 58044232) is 10-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-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-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-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-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one is CN(C)CCN(C)c1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 10-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
The InChIKey is HMSYIVTUBHNPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O3S/c1-35(2)16-26-24-9-10-42(34(45)32(24)46-30(26)17-35)29-15-22(36)14-25(27(29)20-43)21-13-28(33(44)41(6)19-21)38-31-8-7-23(18-37-31)40(5)12-11-39(3)4/h7-8,13-15,18-19,43H,9-12,16-17,20H2,1-6H3,(H,37,38).
What are the key properties of 10-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one?
10-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-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 644.82 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[5-[[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-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 58044232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).