[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C28H32N8O — CID 20920541

IUPAC[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1nnc(N2CCCC(C(=O)N3CCN(c4ccccn4)CC3)C2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C28H32N8O/c1-20-25-21(2)36(23-10-4-3-5-11-23)32-26(25)27(31-30-20)35-14-8-9-22(19-35)28(37)34-17-15-33(16-18-34)24-12-6-7-13-29-24/h3-7,10-13,22H,8-9,14-19H2,1-2H3
InChIKeyYTHMNRXWKSSUBP-UHFFFAOYSA-N
MW496.62 g/mol
LogP3.39
Rot. Bonds4

About [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 20920541) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID20920541
Molecular FormulaC28H32N8O
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC Name[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1nnc(N2CCCC(C(=O)N3CCN(c4ccccn4)CC3)C2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C28H32N8O/c1-20-25-21(2)36(23-10-4-3-5-11-23)32-26(25)27(31-30-20)35-14-8-9-22(19-35)28(37)34-17-15-33(16-18-34)24-12-6-7-13-29-24/h3-7,10-13,22H,8-9,14-19H2,1-2H3
InChIKeyYTHMNRXWKSSUBP-UHFFFAOYSA-N
XLogP3.39
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 20920543
[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 20920285
N-benzyl-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-methylpiperidine-3-carboxamide
CID 20920532
1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide
CID 92706523
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 20920606
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 20920581
(3R)-N-[2-(diethylamino)ethyl]-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691820
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92691840
N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 20920511
(3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 92691853
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide
CID 20920524
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 92691796

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 20920541) is [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is Cc1nnc(N2CCCC(C(=O)N3CCN(c4ccccn4)CC3)C2)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is YTHMNRXWKSSUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O/c1-20-25-21(2)36(23-10-4-3-5-11-23)32-26(25)27(31-30-20)35-14-8-9-22(19-35)28(37)34-17-15-33(16-18-34)24-12-6-7-13-29-24/h3-7,10-13,22H,8-9,14-19H2,1-2H3.
What are the key properties of [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 496.62 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 20920541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).