1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide

C26H36N8O — CID 20920609

IUPAC1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
SMILESCc1nnc(N2CCCC(C(=O)NCCN3CCN(C)CC3)C2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C26H36N8O/c1-19-23-20(2)34(22-9-5-4-6-10-22)30-24(23)25(29-28-19)33-12-7-8-21(18-33)26(35)27-11-13-32-16-14-31(3)15-17-32/h4-6,9-10,21H,7-8,11-18H2,1-3H3,(H,27,35)
InChIKeyXWUNHSDLLOILQY-UHFFFAOYSA-N
MW476.63 g/mol
LogP2.01
Rot. Bonds6

About 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide

1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide (PubChem CID 20920609) has the molecular formula C26H36N8O and a molecular weight of 476.63 g/mol. Its IUPAC name is 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
PubChem CID20920609
Molecular FormulaC26H36N8O
Molecular Weight476.63 g/mol
Exact Mass476.30
IUPAC Name1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
SMILESCc1nnc(N2CCCC(C(=O)NCCN3CCN(C)CC3)C2)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C26H36N8O/c1-19-23-20(2)34(22-9-5-4-6-10-22)30-24(23)25(29-28-19)33-12-7-8-21(18-33)26(35)27-11-13-32-16-14-31(3)15-17-32/h4-6,9-10,21H,7-8,11-18H2,1-3H3,(H,27,35)
InChIKeyXWUNHSDLLOILQY-UHFFFAOYSA-N
XLogP2.01
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 20920606
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92691856
(3R)-N-[2-(diethylamino)ethyl]-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691820
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 20920581
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92691840
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 20920522
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 20920478
N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 20920511
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 20920264
(3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 134516295
(3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691829
1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 20920448

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide (CID 20920609) is 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide is Cc1nnc(N2CCCC(C(=O)NCCN3CCN(C)CC3)C2)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide?
The InChIKey is XWUNHSDLLOILQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O/c1-19-23-20(2)34(22-9-5-4-6-10-22)30-24(23)25(29-28-19)33-12-7-8-21(18-33)26(35)27-11-13-32-16-14-31(3)15-17-32/h4-6,9-10,21H,7-8,11-18H2,1-3H3,(H,27,35).
What are the key properties of 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide?
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 476.63 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 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)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 20920609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).