6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide

C26H27N7O2S — CID 118320676

IUPAC6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc5ccsc45)c(C(N)=O)nn3)cc2)CC1
InChIInChI=1S/C26H27N7O2S/c1-17(34)32-10-12-33(13-11-32)21-7-5-20(6-8-21)29-23-15-22(24(26(27)35)31-30-23)28-16-19-4-2-3-18-9-14-36-25(18)19/h2-9,14-15H,10-13,16H2,1H3,(H2,27,35)(H2,28,29,30)
InChIKeyMYDOXRRNINSEQH-UHFFFAOYSA-N
MW501.62 g/mol
LogP3.81
Rot. Bonds7

About 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide

6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide (PubChem CID 118320676) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide
PubChem CID118320676
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC Name6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc5ccsc45)c(C(N)=O)nn3)cc2)CC1
InChIInChI=1S/C26H27N7O2S/c1-17(34)32-10-12-33(13-11-32)21-7-5-20(6-8-21)29-23-15-22(24(26(27)35)31-30-23)28-16-19-4-2-3-18-9-14-36-25(18)19/h2-9,14-15H,10-13,16H2,1H3,(H2,27,35)(H2,28,29,30)
InChIKeyMYDOXRRNINSEQH-UHFFFAOYSA-N
XLogP3.81
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.81
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-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide?
The IUPAC name of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide (CID 118320676) is 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide is CC(=O)N1CCN(c2ccc(Nc3cc(NCc4cccc5ccsc45)c(C(N)=O)nn3)cc2)CC1.
What is the InChIKey of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide?
The InChIKey is MYDOXRRNINSEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-17(34)32-10-12-33(13-11-32)21-7-5-20(6-8-21)29-23-15-22(24(26(27)35)31-30-23)28-16-19-4-2-3-18-9-14-36-25(18)19/h2-9,14-15H,10-13,16H2,1H3,(H2,27,35)(H2,28,29,30).
What are the key properties of 6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide?
6-[4-(4-acetylpiperazin-1-yl)anilino]-4-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 3.81, 7 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-(1-benzothiophen-7-ylmethylamino)pyridazine-3-carboxamide is sourced from PubChem (CID 118320676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).