4-[[4-[4-(4-acetylpiperazin-1-yl)-N-[6-carbamoyl-5-(1H-indol-4-ylmethylamino)pyridazin-3-yl]anilino]-1-benzothiophen-7-yl]methylamino]-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide

C48H49N15O3S — CID 129276766

About 4-[[4-[4-(4-acetylpiperazin-1-yl)-N-[6-carbamoyl-5-(1H-indol-4-ylmethylamino)pyridazin-3-yl]anilino]-1-benzothiophen-7-yl]methylamino]-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide

4-[[4-[4-(4-acetylpiperazin-1-yl)-N-[6-carbamoyl-5-(1H-indol-4-ylmethylamino)pyridazin-3-yl]anilino]-1-benzothiophen-7-yl]methylamino]-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide (PubChem CID 129276766) has the molecular formula C48H49N15O3S and a molecular weight of 916.09 g/mol. Its IUPAC name is 4-[[4-[4-(4-acetylpiperazin-1-yl)-N-[6-carbamoyl-5-(1H-indol-4-ylmethylamino)pyridazin-3-yl]anilino]-1-benzothiophen-7-yl]methylamino]-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[4-(4-acetylpiperazin-1-yl)-N-[6-carbamoyl-5-(1H-indol-4-ylmethylamino)pyridazin-3-yl]anilino]-1-benzothiophen-7-yl]methylamino]-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide
• PubChem CID: 129276766
• Molecular Formula: C48H49N15O3S
• Molecular Weight: 916.09 g/mol
• Exact Mass: 915.39
• IUPAC Name: 4-[[4-[4-(4-acetylpiperazin-1-yl)-N-[6-carbamoyl-5-(1H-indol-4-ylmethylamino)pyridazin-3-yl]anilino]-1-benzothiophen-7-yl]methylamino]-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide
• SMILES: CC(=O)N1CCN(c2ccc(N(c3cc(NCc4cccc5[nH]ccc45)c(C(N)=O)nn3)c3ccc(CNc4cc(Nc5cnn(C6CCCC6)c5)nnc4C(N)=O)c4sccc34)cc2)CC1
• InChI: InChI=1S/C48H49N15O3S/c1-29(64)60-18-20-61(21-19-60)33-10-12-35(13-11-33)63(43-24-40(45(48(50)66)59-57-43)52-25-30-5-4-8-38-36(30)15-17-51-38)41-14-9-31(46-37(41)16-22-67-46)26-53-39-23-42(56-58-44(39)47(49)65)55-32-27-54-62(28-32)34-6-2-3-7-34/h4-5,8-17,22-24,27-28,34,51H,2-3,6-7,18-21,25-26H2,1H3,(H2,49,65)(H2,50,66)(H,52,57)(H2,53,55,56)
• InChIKey: IPKHJTSJSUDZID-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 234.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	916.09
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(4-acetylpiperazin-1-yl)-N-[6-carbamoyl-5-(1H-indol-4-ylmethylamino)pyridazin-3-yl]anilino]-1-benzothiophen-7-yl]methylamino]-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide?

The IUPAC name of 4-[[4-[4-(4-acetylpiperazin-1-yl)-N-[6-carbamoyl-5-(1H-indol-4-ylmethylamino)pyridazin-3-yl]anilino]-1-benzothiophen-7-yl]methylamino]-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide (CID 129276766) is 4-[[4-[4-(4-acetylpiperazin-1-yl)-N-[6-carbamoyl-5-(1H-indol-4-ylmethylamino)pyridazin-3-yl]anilino]-1-benzothiophen-7-yl]methylamino]-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide.

What is the SMILES notation for 4-[[4-[4-(4-acetylpiperazin-1-yl)-N-[6-carbamoyl-5-(1H-indol-4-ylmethylamino)pyridazin-3-yl]anilino]-1-benzothiophen-7-yl]methylamino]-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide?

The canonical SMILES for 4-[[4-[4-(4-acetylpiperazin-1-yl)-N-[6-carbamoyl-5-(1H-indol-4-ylmethylamino)pyridazin-3-yl]anilino]-1-benzothiophen-7-yl]methylamino]-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide is CC(=O)N1CCN(c2ccc(N(c3cc(NCc4cccc5[nH]ccc45)c(C(N)=O)nn3)c3ccc(CNc4cc(Nc5cnn(C6CCCC6)c5)nnc4C(N)=O)c4sccc34)cc2)CC1.

What is the InChIKey of 4-[[4-[4-(4-acetylpiperazin-1-yl)-N-[6-carbamoyl-5-(1H-indol-4-ylmethylamino)pyridazin-3-yl]anilino]-1-benzothiophen-7-yl]methylamino]-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide?

The InChIKey is IPKHJTSJSUDZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N15O3S/c1-29(64)60-18-20-61(21-19-60)33-10-12-35(13-11-33)63(43-24-40(45(48(50)66)59-57-43)52-25-30-5-4-8-38-36(30)15-17-51-38)41-14-9-31(46-37(41)16-22-67-46)26-53-39-23-42(56-58-44(39)47(49)65)55-32-27-54-62(28-32)34-6-2-3-7-34/h4-5,8-17,22-24,27-28,34,51H,2-3,6-7,18-21,25-26H2,1H3,(H2,49,65)(H2,50,66)(H,52,57)(H2,53,55,56).

What are the key properties of 4-[[4-[4-(4-acetylpiperazin-1-yl)-N-[6-carbamoyl-5-(1H-indol-4-ylmethylamino)pyridazin-3-yl]anilino]-1-benzothiophen-7-yl]methylamino]-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide?

4-[[4-[4-(4-acetylpiperazin-1-yl)-N-[6-carbamoyl-5-(1H-indol-4-ylmethylamino)pyridazin-3-yl]anilino]-1-benzothiophen-7-yl]methylamino]-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide has a molecular weight of 916.09 g/mol, XLogP of 7.58, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(4-acetylpiperazin-1-yl)-N-[6-carbamoyl-5-(1H-indol-4-ylmethylamino)pyridazin-3-yl]anilino]-1-benzothiophen-7-yl]methylamino]-6-[(1-cyclopentylpyrazol-4-yl)amino]pyridazine-3-carboxamide is sourced from PubChem (CID 129276766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).