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

C33H34FN7O3S — CID 58043748

IUPAC3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]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)nc2)CC1
InChIInChI=1S/C33H34FN7O3S/c1-38-9-11-40(12-10-38)22-7-8-30(35-16-22)37-27-13-20(18-39(2)32(27)43)24-14-21(34)15-28(26(24)19-42)41-33(44)31-25(17-36-41)23-5-3-4-6-29(23)45-31/h7-8,13-18,42H,3-6,9-12,19H2,1-2H3,(H,35,37)
InChIKeyNSPVTRHYNYOBIT-UHFFFAOYSA-N
MW627.75 g/mol
LogP4.21
Rot. Bonds6

About 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]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-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one (PubChem CID 58043748) has the molecular formula C33H34FN7O3S and a molecular weight of 627.75 g/mol. Its IUPAC name is 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]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-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one
PubChem CID58043748
Molecular FormulaC33H34FN7O3S
Molecular Weight627.75 g/mol
Exact Mass627.24
IUPAC Name3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]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)nc2)CC1
InChIInChI=1S/C33H34FN7O3S/c1-38-9-11-40(12-10-38)22-7-8-30(35-16-22)37-27-13-20(18-39(2)32(27)43)24-14-21(34)15-28(26(24)19-42)41-33(44)31-25(17-36-41)23-5-3-4-6-29(23)45-31/h7-8,13-18,42H,3-6,9-12,19H2,1-2H3,(H,35,37)
InChIKeyNSPVTRHYNYOBIT-UHFFFAOYSA-N
XLogP4.21
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]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-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]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-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one (CID 58043748) is 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]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-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]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-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]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)nc2)CC1.
What is the InChIKey of 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one?
The InChIKey is NSPVTRHYNYOBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O3S/c1-38-9-11-40(12-10-38)22-7-8-30(35-16-22)37-27-13-20(18-39(2)32(27)43)24-14-21(34)15-28(26(24)19-42)41-33(44)31-25(17-36-41)23-5-3-4-6-29(23)45-31/h7-8,13-18,42H,3-6,9-12,19H2,1-2H3,(H,35,37).
What are the key properties of 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]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-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one has a molecular weight of 627.75 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 58043748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).