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

C30H37ClFN5O5S — CID 58603466

IUPACtert-butyl 4-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2cccc(-c3nc(NCCc4ccc(O)c(Cl)c4)ncc3F)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C30H37ClFN5O5S/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)
InChIKeyPZJRZLGVCZNCAG-UHFFFAOYSA-N
MW634.17 g/mol
LogP5.46
Rot. Bonds9

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

tert-butyl 4-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate (PubChem CID 58603466) has the molecular formula C30H37ClFN5O5S and a molecular weight of 634.17 g/mol. Its IUPAC name is tert-butyl 4-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
PubChem CID58603466
Molecular FormulaC30H37ClFN5O5S
Molecular Weight634.17 g/mol
Exact Mass633.22
IUPAC Nametert-butyl 4-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2cccc(-c3nc(NCCc4ccc(O)c(Cl)c4)ncc3F)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C30H37ClFN5O5S/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)
InChIKeyPZJRZLGVCZNCAG-UHFFFAOYSA-N
XLogP5.46
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.17
LogP ≤ 55.46
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-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate (CID 58603466) is tert-butyl 4-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(Cc2cccc(-c3nc(NCCc4ccc(O)c(Cl)c4)ncc3F)c2)S(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is PZJRZLGVCZNCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN5O5S/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-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 634.17 g/mol, XLogP of 5.46, 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-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl-methylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58603466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).