tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate

C33H43ClN6O8S — CID 67217842

About tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate

tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate (PubChem CID 67217842) has the molecular formula C33H43ClN6O8S and a molecular weight of 719.26 g/mol. Its IUPAC name is tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate
• PubChem CID: 67217842
• Molecular Formula: C33H43ClN6O8S
• Molecular Weight: 719.26 g/mol
• Exact Mass: 718.26
• IUPAC Name: tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate
• SMILES: COc1c(NC(=O)c2ccc(Cl)c(Oc3cc(NC4CCN(OC(=O)OC(C)(C)C)CC4)ncn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C33H43ClN6O8S/c1-32(2,3)21-16-24(29(45-7)25(17-21)39-49(8,43)44)38-30(41)20-9-10-23(34)26(15-20)46-28-18-27(35-19-36-28)37-22-11-13-40(14-12-22)48-31(42)47-33(4,5)6/h9-10,15-19,22,39H,11-14H2,1-8H3,(H,38,41)(H,35,36,37)
• InChIKey: VUWBTIBSXZZRQX-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 170.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.26
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate?

The IUPAC name of tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate (CID 67217842) is tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate.

What is the SMILES notation for tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate?

The canonical SMILES for tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate is COc1c(NC(=O)c2ccc(Cl)c(Oc3cc(NC4CCN(OC(=O)OC(C)(C)C)CC4)ncn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate?

The InChIKey is VUWBTIBSXZZRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN6O8S/c1-32(2,3)21-16-24(29(45-7)25(17-21)39-49(8,43)44)38-30(41)20-9-10-23(34)26(15-20)46-28-18-27(35-19-36-28)37-22-11-13-40(14-12-22)48-31(42)47-33(4,5)6/h9-10,15-19,22,39H,11-14H2,1-8H3,(H,38,41)(H,35,36,37).

What are the key properties of tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate?

tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate has a molecular weight of 719.26 g/mol, XLogP of 6.60, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [4-[[6-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-chlorophenoxy]pyrimidin-4-yl]amino]piperidin-1-yl] carbonate is sourced from PubChem (CID 67217842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).