4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one

C23H30N8O2 — CID 71268967

IUPAC4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESO=c1[nH]ncc2nc(N3CCCCC3)nc(Nc3ccc(OCCN4CCNCC4)cc3)c12
InChIInChI=1S/C23H30N8O2/c32-22-20-19(16-25-29-22)27-23(31-10-2-1-3-11-31)28-21(20)26-17-4-6-18(7-5-17)33-15-14-30-12-8-24-9-13-30/h4-7,16,24H,1-3,8-15H2,(H,29,32)(H,26,27,28)
InChIKeyBVIZVFPBEYCYPX-UHFFFAOYSA-N
MW450.55 g/mol
LogP1.73
Rot. Bonds7

About 4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one

4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 71268967) has the molecular formula C23H30N8O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID71268967
Molecular FormulaC23H30N8O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Name4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESO=c1[nH]ncc2nc(N3CCCCC3)nc(Nc3ccc(OCCN4CCNCC4)cc3)c12
InChIInChI=1S/C23H30N8O2/c32-22-20-19(16-25-29-22)27-23(31-10-2-1-3-11-31)28-21(20)26-17-4-6-18(7-5-17)33-15-14-30-12-8-24-9-13-30/h4-7,16,24H,1-3,8-15H2,(H,29,32)(H,26,27,28)
InChIKeyBVIZVFPBEYCYPX-UHFFFAOYSA-N
XLogP1.73
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269180
4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
CID 71268848
2-(azepan-1-yl)-4-[4-[2-(diethylamino)ethoxy]anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71268807
2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 123797076
2-(azepan-1-yl)-4-[4-(1,4-dioxan-2-ylmethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 135220398
4-[4-(6-azaspiro[2.5]octan-6-yl)anilino]-2-(azepan-1-yl)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 175947387
[6-[5-oxo-4-[4-(piperazin-1-ylmethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-2-yl]-6-azaspiro[2.5]octan-2-yl] hypochlorite
CID 135203614
2-(azepan-1-yl)-4-[4-(2-ethyltetrazol-5-yl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269082
2-[1-[4-[4-[2-(diethylamino)ethoxy]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
CID 71269313
2-(azepan-1-yl)-4-(3,4,5-trimethoxyanilino)-6H-pyrimido[4,5-d]pyridazin-5-one
CID 71269326
N'-amino-1-[[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]methyl]piperidine-4-carboximidamide
CID 135220528
2-[1-[5-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]-2-pyridinyl]piperidin-4-yl]acetonitrile
CID 71269075

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one (CID 71268967) is 4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one is O=c1[nH]ncc2nc(N3CCCCC3)nc(Nc3ccc(OCCN4CCNCC4)cc3)c12.
What is the InChIKey of 4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is BVIZVFPBEYCYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O2/c32-22-20-19(16-25-29-22)27-23(31-10-2-1-3-11-31)28-21(20)26-17-4-6-18(7-5-17)33-15-14-30-12-8-24-9-13-30/h4-7,16,24H,1-3,8-15H2,(H,29,32)(H,26,27,28).
What are the key properties of 4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one?
4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 450.55 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-piperazin-1-ylethoxy)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71268967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).