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

C32H41BrN6O7S — CID 67491319

IUPACtert-butyl 4-[4-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCOc1c(NC(=O)c2ccc(Br)c(Oc3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C32H41BrN6O7S/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)
InChIKeyLJJNLYGHMLEVRM-UHFFFAOYSA-N
MW733.69 g/mol
LogP6.02
Rot. Bonds8

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

tert-butyl 4-[4-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 67491319) has the molecular formula C32H41BrN6O7S and a molecular weight of 733.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID67491319
Molecular FormulaC32H41BrN6O7S
Molecular Weight733.69 g/mol
Exact Mass732.19
IUPAC Nametert-butyl 4-[4-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCOc1c(NC(=O)c2ccc(Br)c(Oc3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C32H41BrN6O7S/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)
InChIKeyLJJNLYGHMLEVRM-UHFFFAOYSA-N
XLogP6.02
TPSA152.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.69
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate (CID 67491319) is tert-butyl 4-[4-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate is COc1c(NC(=O)c2ccc(Br)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-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is LJJNLYGHMLEVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41BrN6O7S/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-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 733.69 g/mol, XLogP of 6.02, 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-[2-bromo-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenoxy]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67491319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).