1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide

C29H32N8O2 — CID 117087130

IUPAC1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(c2ccc(Nc3ccc(-n4ccnc4)cc3)nn2)CC1
InChIInChI=1S/C29H32N8O2/c38-29(32-24-3-5-25(6-4-24)35-17-19-39-20-18-35)22-11-14-36(15-12-22)28-10-9-27(33-34-28)31-23-1-7-26(8-2-23)37-16-13-30-21-37/h1-10,13,16,21-22H,11-12,14-15,17-20H2,(H,31,33)(H,32,38)
InChIKeyQAOXKAYVXFVOCJ-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.10
Rot. Bonds7

About 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide

1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide (PubChem CID 117087130) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
PubChem CID117087130
Molecular FormulaC29H32N8O2
Molecular Weight524.63 g/mol
Exact Mass524.26
IUPAC Name1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(c2ccc(Nc3ccc(-n4ccnc4)cc3)nn2)CC1
InChIInChI=1S/C29H32N8O2/c38-29(32-24-3-5-25(6-4-24)35-17-19-39-20-18-35)22-11-14-36(15-12-22)28-10-9-27(33-34-28)31-23-1-7-26(8-2-23)37-16-13-30-21-37/h1-10,13,16,21-22H,11-12,14-15,17-20H2,(H,31,33)(H,32,38)
InChIKeyQAOXKAYVXFVOCJ-UHFFFAOYSA-N
XLogP4.10
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide
CID 117092655
N-(1,3-benzodioxol-5-yl)-1-[6-(4-morpholin-4-ylanilino)pyridazin-3-yl]piperidine-4-carboxamide
CID 117083577
N-(4-morpholin-4-ylphenyl)-1-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]piperidine-4-carboxamide
CID 117092391
N-[6-(4-piperidin-1-ylanilino)pyridazin-3-yl]oxane-4-carboxamide
CID 113049774
1-(6-imidazol-1-ylpyrimidin-4-yl)-N-(4-morpholin-4-ylphenyl)azetidine-3-carboxamide
CID 119100946
N-(4-morpholin-4-ylphenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514499
N-[4-[(6-morpholin-4-ylpyridazin-3-yl)amino]phenyl]benzamide
CID 6457766
oxan-4-yl-[4-[6-(pyridin-4-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347928
N-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyridazin-3-yl]oxane-4-carboxamide
CID 113045448
N-(4-pyrrolidin-1-ylphenyl)oxane-4-carboxamide
CID 30795120
N-(1,3-benzodioxol-5-yl)-1-[6-(pyrimidin-4-ylamino)pyridazin-3-yl]piperidine-4-carboxamide
CID 117092300
4-(methylamino)-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
CID 71040468

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide (CID 117087130) is 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide is O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(c2ccc(Nc3ccc(-n4ccnc4)cc3)nn2)CC1.
What is the InChIKey of 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide?
The InChIKey is QAOXKAYVXFVOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c38-29(32-24-3-5-25(6-4-24)35-17-19-39-20-18-35)22-11-14-36(15-12-22)28-10-9-27(33-34-28)31-23-1-7-26(8-2-23)37-16-13-30-21-37/h1-10,13,16,21-22H,11-12,14-15,17-20H2,(H,31,33)(H,32,38).
What are the key properties of 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide?
1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-imidazol-1-ylanilino)pyridazin-3-yl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 117087130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).