N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide

C31H44ClN7O4S — CID 168882789

About N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide

N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide (PubChem CID 168882789) has the molecular formula C31H44ClN7O4S and a molecular weight of 646.26 g/mol. Its IUPAC name is N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide
• PubChem CID: 168882789
• Molecular Formula: C31H44ClN7O4S
• Molecular Weight: 646.26 g/mol
• Exact Mass: 645.29
• IUPAC Name: N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide
• SMILES: N#CC1(CNc2cccc(-c3cc(NC4CCC(CNCCOCCNS(=O)(=O)C5CC5)CC4)ncc3Cl)n2)CCOCC1
• InChI: InChI=1S/C31H44ClN7O4S/c32-27-20-35-30(18-26(27)28-2-1-3-29(39-28)36-22-31(21-33)10-14-42-15-11-31)38-24-6-4-23(5-7-24)19-34-12-16-43-17-13-37-44(40,41)25-8-9-25/h1-3,18,20,23-25,34,37H,4-17,19,22H2,(H,35,38)(H,36,39)
• InChIKey: NRVFYPPTQXMHMZ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 150.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.26
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide?

The IUPAC name of N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide (CID 168882789) is N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide?

The canonical SMILES for N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide is N#CC1(CNc2cccc(-c3cc(NC4CCC(CNCCOCCNS(=O)(=O)C5CC5)CC4)ncc3Cl)n2)CCOCC1.

What is the InChIKey of N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide?

The InChIKey is NRVFYPPTQXMHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN7O4S/c32-27-20-35-30(18-26(27)28-2-1-3-29(39-28)36-22-31(21-33)10-14-42-15-11-31)38-24-6-4-23(5-7-24)19-34-12-16-43-17-13-37-44(40,41)25-8-9-25/h1-3,18,20,23-25,34,37H,4-17,19,22H2,(H,35,38)(H,36,39).

What are the key properties of N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide?

N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide has a molecular weight of 646.26 g/mol, XLogP of 4.19, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide is sourced from PubChem (CID 168882789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).