10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-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

C34H38FN5O4S — CID 58043839

IUPAC10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-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)CCOc1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C34H38FN5O4S/c1-34(2)15-25-23-8-9-40(33(43)31(23)45-29(25)16-34)28-14-21(35)13-24(26(28)19-41)20-12-27(32(42)39(5)18-20)37-30-7-6-22(17-36-30)44-11-10-38(3)4/h6-7,12-14,17-18,41H,8-11,15-16,19H2,1-5H3,(H,36,37)
InChIKeyYHSFAUQMVIUXHL-UHFFFAOYSA-N
MW631.77 g/mol
LogP5.15
Rot. Bonds9

About 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-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)ethoxy]-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 58043839) has the molecular formula C34H38FN5O4S and a molecular weight of 631.77 g/mol. Its IUPAC name is 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-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)ethoxy]-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 CID58043839
Molecular FormulaC34H38FN5O4S
Molecular Weight631.77 g/mol
Exact Mass631.26
IUPAC Name10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-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)CCOc1ccc(Nc2cc(-c3cc(F)cc(N4CCc5c(sc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C34H38FN5O4S/c1-34(2)15-25-23-8-9-40(33(43)31(23)45-29(25)16-34)28-14-21(35)13-24(26(28)19-41)20-12-27(32(42)39(5)18-20)37-30-7-6-22(17-36-30)44-11-10-38(3)4/h6-7,12-14,17-18,41H,8-11,15-16,19H2,1-5H3,(H,36,37)
InChIKeyYHSFAUQMVIUXHL-UHFFFAOYSA-N
XLogP5.15
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-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)ethoxy]-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)ethoxy]-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 58043839) is 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-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)ethoxy]-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)ethoxy]-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)CCOc1ccc(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)ethoxy]-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 YHSFAUQMVIUXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O4S/c1-34(2)15-25-23-8-9-40(33(43)31(23)45-29(25)16-34)28-14-21(35)13-24(26(28)19-41)20-12-27(32(42)39(5)18-20)37-30-7-6-22(17-36-30)44-11-10-38(3)4/h6-7,12-14,17-18,41H,8-11,15-16,19H2,1-5H3,(H,36,37).
What are the key properties of 10-[3-[5-[[5-[2-(dimethylamino)ethoxy]-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)ethoxy]-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 631.77 g/mol, XLogP of 5.15, 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)ethoxy]-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 58043839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).