[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

C24H29ClN8O2 — CID 135203614

IUPAC[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
SMILESO=c1[nH]ncc2nc(N3CCC4(CC3)CC4OCl)nc(Nc3ccc(CN4CCNCC4)cc3)c12
InChIInChI=1S/C24H29ClN8O2/c25-35-19-13-24(19)5-9-33(10-6-24)23-29-18-14-27-31-22(34)20(18)21(30-23)28-17-3-1-16(2-4-17)15-32-11-7-26-8-12-32/h1-4,14,19,26H,5-13,15H2,(H,31,34)(H,28,29,30)
InChIKeyDUNNTFKKVKRTGX-UHFFFAOYSA-N
MW497.00 g/mol
LogP2.39
Rot. Bonds6

About [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

[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 (PubChem CID 135203614) has the molecular formula C24H29ClN8O2 and a molecular weight of 497.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID135203614
Molecular FormulaC24H29ClN8O2
Molecular Weight497.00 g/mol
Exact Mass496.21
IUPAC Name[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
SMILESO=c1[nH]ncc2nc(N3CCC4(CC3)CC4OCl)nc(Nc3ccc(CN4CCNCC4)cc3)c12
InChIInChI=1S/C24H29ClN8O2/c25-35-19-13-24(19)5-9-33(10-6-24)23-29-18-14-27-31-22(34)20(18)21(30-23)28-17-3-1-16(2-4-17)15-32-11-7-26-8-12-32/h1-4,14,19,26H,5-13,15H2,(H,31,34)(H,28,29,30)
InChIKeyDUNNTFKKVKRTGX-UHFFFAOYSA-N
XLogP2.39
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=c1[nH]ncc2nc(N3CCC4(CC3)CC4OCl)nc(Nc3ccc(CN4CCNCC4)cc3)c12.
What is the InChIKey of [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?
The InChIKey is DUNNTFKKVKRTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN8O2/c25-35-19-13-24(19)5-9-33(10-6-24)23-29-18-14-27-31-22(34)20(18)21(30-23)28-17-3-1-16(2-4-17)15-32-11-7-26-8-12-32/h1-4,14,19,26H,5-13,15H2,(H,31,34)(H,28,29,30).
What are the key properties of [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?
[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 has a molecular weight of 497.00 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 135203614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).