2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C21H28N8OS — CID 126938544

IUPAC2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCc1nnc2ccc(NCC3CCCCN3CCn3nc4c(cc3=O)CSCC4)nn12
InChIInChI=1S/C21H28N8OS/c1-15-23-24-20-6-5-19(26-29(15)20)22-13-17-4-2-3-8-27(17)9-10-28-21(30)12-16-14-31-11-7-18(16)25-28/h5-6,12,17H,2-4,7-11,13-14H2,1H3,(H,22,26)
InChIKeyBAQIWBMTZXCNSF-UHFFFAOYSA-N
MW440.58 g/mol
LogP1.75
Rot. Bonds6

About 2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126938544) has the molecular formula C21H28N8OS and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126938544
Molecular FormulaC21H28N8OS
Molecular Weight440.58 g/mol
Exact Mass440.21
IUPAC Name2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCc1nnc2ccc(NCC3CCCCN3CCn3nc4c(cc3=O)CSCC4)nn12
InChIInChI=1S/C21H28N8OS/c1-15-23-24-20-6-5-19(26-29(15)20)22-13-17-4-2-3-8-27(17)9-10-28-21(30)12-16-14-31-11-7-18(16)25-28/h5-6,12,17H,2-4,7-11,13-14H2,1H3,(H,22,26)
InChIKeyBAQIWBMTZXCNSF-UHFFFAOYSA-N
XLogP1.75
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one with MolForge

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Related Compounds

2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126938587
2-[2-[2-[([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126938050
N-[[1-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]piperidin-2-yl]methyl]cyclopropanecarboxamide
CID 126938491
2-methyl-N-[[1-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]piperidin-2-yl]methyl]pyrazole-3-carboxamide
CID 126938526
2-[2-[2-[(5,6,7,8-tetrahydrocinnolin-3-ylamino)methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126938134
2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126938273
2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126938039
2-[[1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925386
2-[[1-[2-(4-methylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925517
2-[[1-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925527
2-[2-[2-[[(2-methyl-4-pyridinyl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
CID 126938404
2-[2-[2-[(pyrido[2,3-b]pyrazin-6-ylamino)methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126938116

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126938544) is 2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is Cc1nnc2ccc(NCC3CCCCN3CCn3nc4c(cc3=O)CSCC4)nn12.
What is the InChIKey of 2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is BAQIWBMTZXCNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8OS/c1-15-23-24-20-6-5-19(26-29(15)20)22-13-17-4-2-3-8-27(17)9-10-28-21(30)12-16-14-31-11-7-18(16)25-28/h5-6,12,17H,2-4,7-11,13-14H2,1H3,(H,22,26).
What are the key properties of 2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 440.58 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126938544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).