tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate

C36H44ClN5O4S — CID 158301137

About tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate (PubChem CID 158301137) has the molecular formula C36H44ClN5O4S and a molecular weight of 678.30 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate
• PubChem CID: 158301137
• Molecular Formula: C36H44ClN5O4S
• Molecular Weight: 678.30 g/mol
• Exact Mass: 677.28
• IUPAC Name: tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(CCC2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)C1
• InChI: InChI=1S/C36H44ClN5O4S/c1-36(2,3)46-35(43)41-21-9-10-26(23-41)16-15-25-17-19-27(20-18-25)39-34-38-22-31(37)33(40-34)30-24-42(32-14-8-7-13-29(30)32)47(44,45)28-11-5-4-6-12-28/h4-8,11-14,22,24-27H,9-10,15-21,23H2,1-3H3,(H,38,39,40)
• InChIKey: AOMOZMSWADPBDC-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.30
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate (CID 158301137) is tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCC2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)C1.

What is the InChIKey of tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate?

The InChIKey is AOMOZMSWADPBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN5O4S/c1-36(2,3)46-35(43)41-21-9-10-26(23-41)16-15-25-17-19-27(20-18-25)39-34-38-22-31(37)33(40-34)30-24-42(32-14-8-7-13-29(30)32)47(44,45)28-11-5-4-6-12-28/h4-8,11-14,22,24-27H,9-10,15-21,23H2,1-3H3,(H,38,39,40).

What are the key properties of tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate?

tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate has a molecular weight of 678.30 g/mol, XLogP of 8.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 158301137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).