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

C37H43FN6O3S — CID 58043714

IUPAC10-[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
SMILESCC(C)N1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C37H43FN6O3S/c1-22(2)42-10-12-43(13-11-42)25-6-7-33(39-19-25)40-30-14-23(20-41(5)35(30)46)27-15-24(38)16-31(29(27)21-45)44-9-8-26-28-17-37(3,4)18-32(28)48-34(26)36(44)47/h6-7,14-16,19-20,22,45H,8-13,17-18,21H2,1-5H3,(H,39,40)
InChIKeyWTDPXTXNKZQVRZ-UHFFFAOYSA-N
MW670.86 g/mol
LogP5.74
Rot. Bonds7

About 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

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 (PubChem CID 58043714) has the molecular formula C37H43FN6O3S and a molecular weight of 670.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID58043714
Molecular FormulaC37H43FN6O3S
Molecular Weight670.86 g/mol
Exact Mass670.31
IUPAC Name10-[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
SMILESCC(C)N1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C37H43FN6O3S/c1-22(2)42-10-12-43(13-11-42)25-6-7-33(39-19-25)40-30-14-23(20-41(5)35(30)46)27-15-24(38)16-31(29(27)21-45)44-9-8-26-28-17-37(3,4)18-32(28)48-34(26)36(44)47/h6-7,14-16,19-20,22,45H,8-13,17-18,21H2,1-5H3,(H,39,40)
InChIKeyWTDPXTXNKZQVRZ-UHFFFAOYSA-N
XLogP5.74
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 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-[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-[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-[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
2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one
CID 123392510
(12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one
CID 118910838
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
5-(3-amino-2,5-difluorophenyl)-1-methyl-3-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyridin-2-one
CID 68900378
2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-5,5,6,6,7,7-hexadeuterio-4,8-dihydro-3H-[1]benzothiolo[2,3-c]pyridin-1-one
CID 58043805
2-[3-[5-[[5-[(2S)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
CID 129047917
N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24900437
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCc6c(sc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 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?
The InChIKey is WTDPXTXNKZQVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN6O3S/c1-22(2)42-10-12-43(13-11-42)25-6-7-33(39-19-25)40-30-14-23(20-41(5)35(30)46)27-15-24(38)16-31(29(27)21-45)44-9-8-26-28-17-37(3,4)18-32(28)48-34(26)36(44)47/h6-7,14-16,19-20,22,45H,8-13,17-18,21H2,1-5H3,(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 670.86 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58043714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).