3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one

C32H33FN8O3S — CID 54597107

IUPAC3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(-n5ncc6c7c(sc6c5=O)CCCC7)c4CO)cn(C)c3=O)nn2)CC1
InChIInChI=1S/C32H33FN8O3S/c1-38-9-11-40(12-10-38)29-8-7-28(36-37-29)35-25-13-19(17-39(2)31(25)43)22-14-20(33)15-26(24(22)18-42)41-32(44)30-23(16-34-41)21-5-3-4-6-27(21)45-30/h7-8,13-17,42H,3-6,9-12,18H2,1-2H3,(H,35,36)
InChIKeyNIYQAOXPOPZCGA-UHFFFAOYSA-N
MW628.73 g/mol
LogP3.61
Rot. Bonds6

About 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one

3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one (PubChem CID 54597107) has the molecular formula C32H33FN8O3S and a molecular weight of 628.73 g/mol. Its IUPAC name is 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one
PubChem CID54597107
Molecular FormulaC32H33FN8O3S
Molecular Weight628.73 g/mol
Exact Mass628.24
IUPAC Name3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one
SMILESCN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(-n5ncc6c7c(sc6c5=O)CCCC7)c4CO)cn(C)c3=O)nn2)CC1
InChIInChI=1S/C32H33FN8O3S/c1-38-9-11-40(12-10-38)29-8-7-28(36-37-29)35-25-13-19(17-39(2)31(25)43)22-14-20(33)15-26(24(22)18-42)41-32(44)30-23(16-34-41)21-5-3-4-6-27(21)45-30/h7-8,13-17,42H,3-6,9-12,18H2,1-2H3,(H,35,36)
InChIKeyNIYQAOXPOPZCGA-UHFFFAOYSA-N
XLogP3.61
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one?
The IUPAC name of 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one (CID 54597107) is 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one is CN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(-n5ncc6c7c(sc6c5=O)CCCC7)c4CO)cn(C)c3=O)nn2)CC1.
What is the InChIKey of 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one?
The InChIKey is NIYQAOXPOPZCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O3S/c1-38-9-11-40(12-10-38)29-8-7-28(36-37-29)35-25-13-19(17-39(2)31(25)43)22-14-20(33)15-26(24(22)18-42)41-32(44)30-23(16-34-41)21-5-3-4-6-27(21)45-30/h7-8,13-17,42H,3-6,9-12,18H2,1-2H3,(H,35,36).
What are the key properties of 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one?
3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one has a molecular weight of 628.73 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 54597107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).