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

C22H29ClN8O — CID 71268848

IUPAC4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
SMILESCl.O=c1[nH]ncc2nc(N3CCCCC3)nc(Nc3ccc(CN4CCNCC4)cc3)c12
InChIInChI=1S/C22H28N8O.ClH/c31-21-19-18(14-24-28-21)26-22(30-10-2-1-3-11-30)27-20(19)25-17-6-4-16(5-7-17)15-29-12-8-23-9-13-29;/h4-7,14,23H,1-3,8-13,15H2,(H,28,31)(H,25,26,27);1H
InChIKeyCZZCGJANPVVSIW-UHFFFAOYSA-N
MW456.98 g/mol
LogP2.27
Rot. Bonds5

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

4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride (PubChem CID 71268848) has the molecular formula C22H29ClN8O and a molecular weight of 456.98 g/mol. Its IUPAC name is 4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride.

Molecular Properties

Compound Name4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
PubChem CID71268848
Molecular FormulaC22H29ClN8O
Molecular Weight456.98 g/mol
Exact Mass456.22
IUPAC Name4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride
SMILESCl.O=c1[nH]ncc2nc(N3CCCCC3)nc(Nc3ccc(CN4CCNCC4)cc3)c12
InChIInChI=1S/C22H28N8O.ClH/c31-21-19-18(14-24-28-21)26-22(30-10-2-1-3-11-30)27-20(19)25-17-6-4-16(5-7-17)15-29-12-8-23-9-13-29;/h4-7,14,23H,1-3,8-13,15H2,(H,28,31)(H,25,26,27);1H
InChIKeyCZZCGJANPVVSIW-UHFFFAOYSA-N
XLogP2.27
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride with MolForge

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Related Compounds

Gusacitinib
CID 71269142
2-(4-aminopiperidin-1-yl)-4-(3-(trifluoromethyl)phenylamino)pyrido[4,3-d]pyrimidin-5(6H)-one hydrochloride
CID 52933852
US10183944, Example 187
CID 89416759
US10183944, Example 192
CID 89416762
US10183944, Example 193
CID 89416768
US10183944, Example 197
CID 89416771
US10183944, Example 198
CID 89416775
US10183944, Example 206
CID 89416781
US10183944, Example 209
CID 89416787
US10183944, Example 212
CID 89416788
US10183944, Example 211
CID 89416789
US10183944, Example 240
CID 89416820

Frequently Asked Questions

What is the IUPAC name of 4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride?
The IUPAC name of 4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride (CID 71268848) is 4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride.
What is the SMILES notation for 4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride?
The canonical SMILES for 4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride is Cl.O=c1[nH]ncc2nc(N3CCCCC3)nc(Nc3ccc(CN4CCNCC4)cc3)c12.
What is the InChIKey of 4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride?
The InChIKey is CZZCGJANPVVSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O.ClH/c31-21-19-18(14-24-28-21)26-22(30-10-2-1-3-11-30)27-20(19)25-17-6-4-16(5-7-17)15-29-12-8-23-9-13-29;/h4-7,14,23H,1-3,8-13,15H2,(H,28,31)(H,25,26,27);1H.
What are the key properties of 4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride?
4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride has a molecular weight of 456.98 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(piperazin-1-ylmethyl)anilino]-2-piperidin-1-yl-6H-pyrimido[4,5-d]pyridazin-5-one;hydrochloride is sourced from PubChem (CID 71268848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).