[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

C26H35N7O — CID 20920358

IUPAC[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)CC1
InChIInChI=1S/C26H35N7O/c1-5-30-14-16-32(17-15-30)26(34)21-10-12-31(13-11-21)25-24-23(19(3)27-28-25)20(4)33(29-24)22-8-6-18(2)7-9-22/h6-9,21H,5,10-17H2,1-4H3
InChIKeyWIOVQAKXGOIPFA-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.12
Rot. Bonds4

About [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 20920358) has the molecular formula C26H35N7O and a molecular weight of 461.61 g/mol. Its IUPAC name is [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID20920358
Molecular FormulaC26H35N7O
Molecular Weight461.61 g/mol
Exact Mass461.29
IUPAC Name[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)CC1
InChIInChI=1S/C26H35N7O/c1-5-30-14-16-32(17-15-30)26(34)21-10-12-31(13-11-21)25-24-23(19(3)27-28-25)20(4)33(29-24)22-8-6-18(2)7-9-22/h6-9,21H,5,10-17H2,1-4H3
InChIKeyWIOVQAKXGOIPFA-UHFFFAOYSA-N
XLogP3.12
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 20920285
[3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]methanone
CID 134516231
N-[(2R)-butan-2-yl]-4-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperazine-1-carboxamide
CID 92707655
N-[5-(dimethylamino)pentyl]-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide
CID 134516018
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide
CID 20920524
N-butyl-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-4-carboxamide
CID 20920410
1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide
CID 92706523
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 20920398
3,4-dimethyl-2-(4-methylphenyl)-7-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyridazine
CID 1234288
[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(6-trityl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methanone
CID 167698937
N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
CID 20920237
[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 20920541

Frequently Asked Questions

What is the IUPAC name of [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 20920358) is [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccc(C)cc5)nc34)CC2)CC1.
What is the InChIKey of [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is WIOVQAKXGOIPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O/c1-5-30-14-16-32(17-15-30)26(34)21-10-12-31(13-11-21)25-24-23(19(3)27-28-25)20(4)33(29-24)22-8-6-18(2)7-9-22/h6-9,21H,5,10-17H2,1-4H3.
What are the key properties of [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 461.61 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 20920358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).