tert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate

C30H37F2N5O5S — CID 58603422

IUPACtert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2cccc(-c3nc(NCCc4ccc(O)c(F)c4)ncc3F)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C30H37F2N5O5S/c1-30(2,3)42-29(39)36-14-11-23(12-15-36)37(43(4,40)41)19-21-6-5-7-22(16-21)27-25(32)18-34-28(35-27)33-13-10-20-8-9-26(38)24(31)17-20/h5-9,16-18,23,38H,10-15,19H2,1-4H3,(H,33,34,35)
InChIKeyZHMNTLOSFHIVMF-UHFFFAOYSA-N
MW617.72 g/mol
LogP4.94
Rot. Bonds9

About tert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate (PubChem CID 58603422) has the molecular formula C30H37F2N5O5S and a molecular weight of 617.72 g/mol. Its IUPAC name is tert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
PubChem CID58603422
Molecular FormulaC30H37F2N5O5S
Molecular Weight617.72 g/mol
Exact Mass617.25
IUPAC Nametert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2cccc(-c3nc(NCCc4ccc(O)c(F)c4)ncc3F)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C30H37F2N5O5S/c1-30(2,3)42-29(39)36-14-11-23(12-15-36)37(43(4,40)41)19-21-6-5-7-22(16-21)27-25(32)18-34-28(35-27)33-13-10-20-8-9-26(38)24(31)17-20/h5-9,16-18,23,38H,10-15,19H2,1-4H3,(H,33,34,35)
InChIKeyZHMNTLOSFHIVMF-UHFFFAOYSA-N
XLogP4.94
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.72
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate (CID 58603422) is tert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(Cc2cccc(-c3nc(NCCc4ccc(O)c(F)c4)ncc3F)c2)S(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is ZHMNTLOSFHIVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O5S/c1-30(2,3)42-29(39)36-14-11-23(12-15-36)37(43(4,40)41)19-21-6-5-7-22(16-21)27-25(32)18-34-28(35-27)33-13-10-20-8-9-26(38)24(31)17-20/h5-9,16-18,23,38H,10-15,19H2,1-4H3,(H,33,34,35).
What are the key properties of tert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 617.72 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[5-fluoro-2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58603422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).