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

C37H43FN6O2S — CID 58043662

IUPAC10-[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
SMILESCCc1c(-c2cc(Nc3ccc(N4CCN(CC)CC4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C37H43FN6O2S/c1-6-26-28(17-24(38)18-31(26)44-11-10-27-29-19-37(3,4)20-32(29)47-34(27)36(44)46)23-16-30(35(45)41(5)22-23)40-33-9-8-25(21-39-33)43-14-12-42(7-2)13-15-43/h8-9,16-18,21-22H,6-7,10-15,19-20H2,1-5H3,(H,39,40)
InChIKeyAJGQYOIARYLQPO-UHFFFAOYSA-N
MW654.86 g/mol
LogP6.42
Rot. Bonds7

About 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

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 (PubChem CID 58043662) has the molecular formula C37H43FN6O2S and a molecular weight of 654.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID58043662
Molecular FormulaC37H43FN6O2S
Molecular Weight654.86 g/mol
Exact Mass654.32
IUPAC Name10-[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
SMILESCCc1c(-c2cc(Nc3ccc(N4CCN(CC)CC4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C37H43FN6O2S/c1-6-26-28(17-24(38)18-31(26)44-11-10-27-29-19-37(3,4)20-32(29)47-34(27)36(44)46)23-16-30(35(45)41(5)22-23)40-33-9-8-25(21-39-33)43-14-12-42(7-2)13-15-43/h8-9,16-18,21-22H,6-7,10-15,19-20H2,1-5H3,(H,39,40)
InChIKeyAJGQYOIARYLQPO-UHFFFAOYSA-N
XLogP6.42
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(-c2cc(Nc3ccc(N4CCN(CC)CC4)cn3)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O.
What is the InChIKey of 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?
The InChIKey is AJGQYOIARYLQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN6O2S/c1-6-26-28(17-24(38)18-31(26)44-11-10-27-29-19-37(3,4)20-32(29)47-34(27)36(44)46)23-16-30(35(45)41(5)22-23)40-33-9-8-25(21-39-33)43-14-12-42(7-2)13-15-43/h8-9,16-18,21-22H,6-7,10-15,19-20H2,1-5H3,(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 654.86 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58043662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).