3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide

C32H35ClN8O4 — CID 90716279

About 3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide

3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 90716279) has the molecular formula C32H35ClN8O4 and a molecular weight of 631.14 g/mol. Its IUPAC name is 3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 90716279
• Molecular Formula: C32H35ClN8O4
• Molecular Weight: 631.14 g/mol
• Exact Mass: 630.25
• IUPAC Name: 3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CCn1nc(-c2cccc(-c3cccc(C(=O)NCCCN4CCOCC4)c3)c2)cc(NC(=O)Nc2c(N)cncc2Cl)c1=O
• InChI: InChI=1S/C32H35ClN8O4/c1-2-41-31(43)28(37-32(44)38-29-25(33)19-35-20-26(29)34)18-27(39-41)23-8-3-6-21(16-23)22-7-4-9-24(17-22)30(42)36-10-5-11-40-12-14-45-15-13-40/h3-4,6-9,16-20H,2,5,10-15,34H2,1H3,(H,36,42)(H2,35,37,38,44)
• InChIKey: IWRYQSIPUGHAJL-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 156.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.14
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 90716279) is 3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide is CCn1nc(-c2cccc(-c3cccc(C(=O)NCCCN4CCOCC4)c3)c2)cc(NC(=O)Nc2c(N)cncc2Cl)c1=O.

What is the InChIKey of 3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is IWRYQSIPUGHAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN8O4/c1-2-41-31(43)28(37-32(44)38-29-25(33)19-35-20-26(29)34)18-27(39-41)23-8-3-6-21(16-23)22-7-4-9-24(17-22)30(42)36-10-5-11-40-12-14-45-15-13-40/h3-4,6-9,16-20H,2,5,10-15,34H2,1H3,(H,36,42)(H2,35,37,38,44).

What are the key properties of 3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide?

3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 631.14 g/mol, XLogP of 4.32, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[(3-amino-5-chloro-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 90716279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).