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

C32H41FN6O7S — CID 67491588

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

tert-butyl 4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 67491588) has the molecular formula C32H41FN6O7S and a molecular weight of 672.78 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 67491588
• Molecular Formula: C32H41FN6O7S
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.27
• IUPAC Name: tert-butyl 4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: COc1c(NC(=O)c2ccc(F)c(Oc3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C32H41FN6O7S/c1-31(2,3)21-18-23(27(44-7)24(19-21)37-47(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)30(41)46-32(4,5)6/h9-12,17-19,37H,13-16H2,1-8H3,(H,35,40)
• InChIKey: XRDDZBRWQKFUGA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 152.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazine-1-carboxylate (CID 67491588) is tert-butyl 4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazine-1-carboxylate is COc1c(NC(=O)c2ccc(F)c(Oc3ccnc(N4CCN(C(=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]piperazine-1-carboxylate?

The InChIKey is XRDDZBRWQKFUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O7S/c1-31(2,3)21-18-23(27(44-7)24(19-21)37-47(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)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]piperazine-1-carboxylate?

tert-butyl 4-[4-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-fluorophenoxy]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 672.78 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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]piperazine-1-carboxylate is sourced from PubChem (CID 67491588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).