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

C29H30N8O2 — CID 118320615

IUPAC6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc(-c5ccncc5)c4)c(C(N)=O)nn3)cc2)CC1
InChIInChI=1S/C29H30N8O2/c1-20(38)36-13-15-37(16-14-36)25-7-5-24(6-8-25)33-27-18-26(28(29(30)39)35-34-27)32-19-21-3-2-4-23(17-21)22-9-11-31-12-10-22/h2-12,17-18H,13-16,19H2,1H3,(H2,30,39)(H2,32,33,34)
InChIKeyCPNRAMKDMZHXBH-UHFFFAOYSA-N
MW522.61 g/mol
LogP3.66
Rot. Bonds8

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

6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazine-3-carboxamide (PubChem CID 118320615) 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-4-ylphenyl)methylamino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazine-3-carboxamide
PubChem CID118320615
Molecular FormulaC29H30N8O2
Molecular Weight522.61 g/mol
Exact Mass522.25
IUPAC Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc(-c5ccncc5)c4)c(C(N)=O)nn3)cc2)CC1
InChIInChI=1S/C29H30N8O2/c1-20(38)36-13-15-37(16-14-36)25-7-5-24(6-8-25)33-27-18-26(28(29(30)39)35-34-27)32-19-21-3-2-4-23(17-21)22-9-11-31-12-10-22/h2-12,17-18H,13-16,19H2,1H3,(H2,30,39)(H2,32,33,34)
InChIKeyCPNRAMKDMZHXBH-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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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazine-3-carboxamide (CID 118320615) is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazine-3-carboxamide is CC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc(-c5ccncc5)c4)c(C(N)=O)nn3)cc2)CC1.
What is the InChIKey of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazine-3-carboxamide?
The InChIKey is CPNRAMKDMZHXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2/c1-20(38)36-13-15-37(16-14-36)25-7-5-24(6-8-25)33-27-18-26(28(29(30)39)35-34-27)32-19-21-3-2-4-23(17-21)22-9-11-31-12-10-22/h2-12,17-18H,13-16,19H2,1H3,(H2,30,39)(H2,32,33,34).
What are the key properties of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridazine-3-carboxamide?
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-[(3-pyridin-4-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-4-ylphenyl)methylamino]pyridazine-3-carboxamide is sourced from PubChem (CID 118320615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).