4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide

C27H35ClN10O5S — CID 169052378

About 4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide

4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide (PubChem CID 169052378) has the molecular formula C27H35ClN10O5S and a molecular weight of 647.16 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide
• PubChem CID: 169052378
• Molecular Formula: C27H35ClN10O5S
• Molecular Weight: 647.16 g/mol
• Exact Mass: 646.22
• IUPAC Name: 4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide
• SMILES: CN1CCN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2nnc(S(C)(=O)=O)cc2Cl)CC1
• InChI: InChI=1S/C27H35ClN10O5S/c1-35-8-10-37(11-9-35)23-5-4-19(16-21(23)30-27(40)25-20(28)17-24(32-33-25)44(2,41)42)38-18-22(31-34-38)26(39)29-6-3-7-36-12-14-43-15-13-36/h4-5,16-18H,3,6-15H2,1-2H3,(H,29,39)(H,30,40)
• InChIKey: WJAPHFPERYFMID-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 167.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.16
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide?

The IUPAC name of 4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide (CID 169052378) is 4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide.

What is the SMILES notation for 4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide?

The canonical SMILES for 4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide is CN1CCN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2nnc(S(C)(=O)=O)cc2Cl)CC1.

What is the InChIKey of 4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide?

The InChIKey is WJAPHFPERYFMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN10O5S/c1-35-8-10-37(11-9-35)23-5-4-19(16-21(23)30-27(40)25-20(28)17-24(32-33-25)44(2,41)42)38-18-22(31-34-38)26(39)29-6-3-7-36-12-14-43-15-13-36/h4-5,16-18H,3,6-15H2,1-2H3,(H,29,39)(H,30,40).

What are the key properties of 4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide?

4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide has a molecular weight of 647.16 g/mol, XLogP of 0.57, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfonylpyridazine-3-carboxamide is sourced from PubChem (CID 169052378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).