6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide

C29H30N8O2 — CID 118320686

IUPAC6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc(-c5cccnc5)c4)c(C(N)=O)nn3)cc2)CC1
InChIInChI=1S/C29H30N8O2/c1-20(38)36-12-14-37(15-13-36)25-9-7-24(8-10-25)33-27-17-26(28(29(30)39)35-34-27)32-18-21-4-2-5-22(16-21)23-6-3-11-31-19-23/h2-11,16-17,19H,12-15,18H2,1H3,(H2,30,39)(H2,32,33,34)
InChIKeyWCTGSWUNVBTGDO-UHFFFAOYSA-N
MW522.61 g/mol
LogP3.66
Rot. Bonds8

About 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide

6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide (PubChem CID 118320686) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide
PubChem CID118320686
Molecular FormulaC29H30N8O2
Molecular Weight522.61 g/mol
Exact Mass522.25
IUPAC Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc(-c5cccnc5)c4)c(C(N)=O)nn3)cc2)CC1
InChIInChI=1S/C29H30N8O2/c1-20(38)36-12-14-37(15-13-36)25-9-7-24(8-10-25)33-27-17-26(28(29(30)39)35-34-27)32-18-21-4-2-5-22(16-21)23-6-3-11-31-19-23/h2-11,16-17,19H,12-15,18H2,1H3,(H2,30,39)(H2,32,33,34)
InChIKeyWCTGSWUNVBTGDO-UHFFFAOYSA-N
XLogP3.66
TPSA129.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazin-3-yl]ethanone
CID 129266294
6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-4-[(3-fluorophenyl)methylamino]pyridazine-3-carboxamide
CID 118320668
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)-N-methylpyridine-3-carboxamide
CID 57335247
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(thiophen-2-ylmethylamino)pyridine-3-carboxamide
CID 67501584
1-[4-[4-[(3-bromophenyl)methylamino]phenyl]piperazin-1-yl]ethanone
CID 4736689
4-[[(Z)-2-ethenyl-3-fluorobut-2-enyl]amino]-6-[4-(4-propanoylpiperazin-1-yl)anilino]pyridazine-3-carboxamide
CID 118320659
4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide
CID 58450669
4-(benzylamino)-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 58450630
1-[4-[(2,3-difluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridazin-3-yl]ethanone
CID 129266265
6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide
CID 46220395
4-(benzylamino)-6-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 46219366
4-(benzylamino)-6-[4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]pyridine-3-carboxamide
CID 87394872

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide (CID 118320686) is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide is CC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc(-c5cccnc5)c4)c(C(N)=O)nn3)cc2)CC1.
What is the InChIKey of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide?
The InChIKey is WCTGSWUNVBTGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2/c1-20(38)36-12-14-37(15-13-36)25-9-7-24(8-10-25)33-27-17-26(28(29(30)39)35-34-27)32-18-21-4-2-5-22(16-21)23-6-3-11-31-19-23/h2-11,16-17,19H,12-15,18H2,1H3,(H2,30,39)(H2,32,33,34).
What are the key properties of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide?
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-3-ylphenyl)methylamino]pyridazine-3-carboxamide is sourced from PubChem (CID 118320686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).