1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide

C26H35N7O2 — CID 20920522

IUPAC1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
SMILESCc1ccc(-n2nc3c(N4CCCC(C(=O)NCCN5CCOCC5)C4)nnc(C)c3c2C)cc1
InChIInChI=1S/C26H35N7O2/c1-18-6-8-22(9-7-18)33-20(3)23-19(2)28-29-25(24(23)30-33)32-11-4-5-21(17-32)26(34)27-10-12-31-13-15-35-16-14-31/h6-9,21H,4-5,10-17H2,1-3H3,(H,27,34)
InChIKeyBQYPKGCRRBVXDT-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.41
Rot. Bonds6

About 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide

1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide (PubChem CID 20920522) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
PubChem CID20920522
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Name1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
SMILESCc1ccc(-n2nc3c(N4CCCC(C(=O)NCCN5CCOCC5)C4)nnc(C)c3c2C)cc1
InChIInChI=1S/C26H35N7O2/c1-18-6-8-22(9-7-18)33-20(3)23-19(2)28-29-25(24(23)30-33)32-11-4-5-21(17-32)26(34)27-10-12-31-13-15-35-16-14-31/h6-9,21H,4-5,10-17H2,1-3H3,(H,27,34)
InChIKeyBQYPKGCRRBVXDT-UHFFFAOYSA-N
XLogP2.41
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide (CID 20920522) is 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide is Cc1ccc(-n2nc3c(N4CCCC(C(=O)NCCN5CCOCC5)C4)nnc(C)c3c2C)cc1.
What is the InChIKey of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide?
The InChIKey is BQYPKGCRRBVXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-18-6-8-22(9-7-18)33-20(3)23-19(2)28-29-25(24(23)30-33)32-11-4-5-21(17-32)26(34)27-10-12-31-13-15-35-16-14-31/h6-9,21H,4-5,10-17H2,1-3H3,(H,27,34).
What are the key properties of 1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide?
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 2.41, 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-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 20920522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).