tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate

C32H41FN6O8S — CID 67217445

About tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate

tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate (PubChem CID 67217445) has the molecular formula C32H41FN6O8S and a molecular weight of 688.78 g/mol. Its IUPAC name is tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate
• PubChem CID: 67217445
• Molecular Formula: C32H41FN6O8S
• Molecular Weight: 688.78 g/mol
• Exact Mass: 688.27
• IUPAC Name: tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate
• SMILES: COc1c(NC(=O)c2ccc(F)c(Oc3ccnc(N4CCN(OC(=O)OC(C)(C)C)CC4)n3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C32H41FN6O8S/c1-31(2,3)21-18-23(27(44-7)24(19-21)37-48(8,42)43)35-28(40)20-9-10-22(33)25(17-20)45-26-11-12-34-29(36-26)38-13-15-39(16-14-38)47-30(41)46-32(4,5)6/h9-12,17-19,37H,13-16H2,1-8H3,(H,35,40)
• InChIKey: PKIGMBNXBPKUCZ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 161.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.78
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate?

The IUPAC name of tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate (CID 67217445) is tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate.

What is the SMILES notation for tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate?

The canonical SMILES for tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate is COc1c(NC(=O)c2ccc(F)c(Oc3ccnc(N4CCN(OC(=O)OC(C)(C)C)CC4)n3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate?

The InChIKey is PKIGMBNXBPKUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O8S/c1-31(2,3)21-18-23(27(44-7)24(19-21)37-48(8,42)43)35-28(40)20-9-10-22(33)25(17-20)45-26-11-12-34-29(36-26)38-13-15-39(16-14-38)47-30(41)46-32(4,5)6/h9-12,17-19,37H,13-16H2,1-8H3,(H,35,40).

What are the key properties of tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate?

tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate has a molecular weight of 688.78 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazin-1-yl] carbonate is sourced from PubChem (CID 67217445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).