tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate

C31H40N4O6S — CID 167437345

About tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 167437345) has the molecular formula C31H40N4O6S and a molecular weight of 596.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate
• PubChem CID: 167437345
• Molecular Formula: C31H40N4O6S
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.27
• IUPAC Name: tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2ccc(C(C)(C)c3ccc(OCc4ccnc(NS(C)(=O)=O)n4)cc3)cc2)CC1
• InChI: InChI=1S/C31H40N4O6S/c1-30(2,3)41-29(36)35-19-16-27(17-20-35)40-26-13-9-23(10-14-26)31(4,5)22-7-11-25(12-8-22)39-21-24-15-18-32-28(33-24)34-42(6,37)38/h7-15,18,27H,16-17,19-21H2,1-6H3,(H,32,33,34)
• InChIKey: ABDYVSABMYNGHP-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate (CID 167437345) is tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(C(C)(C)c3ccc(OCc4ccnc(NS(C)(=O)=O)n4)cc3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate?

The InChIKey is ABDYVSABMYNGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6S/c1-30(2,3)41-29(36)35-19-16-27(17-20-35)40-26-13-9-23(10-14-26)31(4,5)22-7-11-25(12-8-22)39-21-24-15-18-32-28(33-24)34-42(6,37)38/h7-15,18,27H,16-17,19-21H2,1-6H3,(H,32,33,34).

What are the key properties of tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 596.75 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 167437345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).