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

C32H46ClN7O4 — CID 168882785

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

tert-butyl N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethoxy]ethyl]carbamate (PubChem CID 168882785) has the molecular formula C32H46ClN7O4 and a molecular weight of 628.22 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethoxy]ethyl]carbamate
• PubChem CID: 168882785
• Molecular Formula: C32H46ClN7O4
• Molecular Weight: 628.22 g/mol
• Exact Mass: 627.33
• IUPAC Name: tert-butyl N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCNC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
• InChI: InChI=1S/C32H46ClN7O4/c1-31(2,3)44-30(41)36-14-18-43-17-13-35-23-7-9-24(10-8-23)39-29-19-25(26(33)20-37-29)27-5-4-6-28(40-27)38-22-32(21-34)11-15-42-16-12-32/h4-6,19-20,23-24,35H,7-18,22H2,1-3H3,(H,36,41)(H,37,39)(H,38,40)
• InChIKey: FYONXPPBHOGNTN-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 142.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.22
LogP ≤ 5	5.38
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 tert-butyl N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethoxy]ethyl]carbamate (CID 168882785) is tert-butyl N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethoxy]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCNC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.

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

The InChIKey is FYONXPPBHOGNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46ClN7O4/c1-31(2,3)44-30(41)36-14-18-43-17-13-35-23-7-9-24(10-8-23)39-29-19-25(26(33)20-37-29)27-5-4-6-28(40-27)38-22-32(21-34)11-15-42-16-12-32/h4-6,19-20,23-24,35H,7-18,22H2,1-3H3,(H,36,41)(H,37,39)(H,38,40).

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

tert-butyl N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethoxy]ethyl]carbamate has a molecular weight of 628.22 g/mol, XLogP of 5.38, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 168882785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).