tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate

C26H36FN5O5 — CID 166151035

IUPACtert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1NCC1CN(C(=O)OC(C)(C)C)CCO1)C(C)C
InChIInChI=1S/C26H36FN5O5/c1-7-32(17(2)3)24(33)20-12-18(27)8-9-21(20)36-22-14-28-16-30-23(22)29-13-19-15-31(10-11-35-19)25(34)37-26(4,5)6/h8-9,12,14,16-17,19H,7,10-11,13,15H2,1-6H3,(H,28,29,30)
InChIKeyWGLNHVMFNSQWKU-UHFFFAOYSA-N
MW517.60 g/mol
LogP4.33
Rot. Bonds8

About tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate

tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate (PubChem CID 166151035) has the molecular formula C26H36FN5O5 and a molecular weight of 517.60 g/mol. Its IUPAC name is tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
PubChem CID166151035
Molecular FormulaC26H36FN5O5
Molecular Weight517.60 g/mol
Exact Mass517.27
IUPAC Nametert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1NCC1CN(C(=O)OC(C)(C)C)CCO1)C(C)C
InChIInChI=1S/C26H36FN5O5/c1-7-32(17(2)3)24(33)20-12-18(27)8-9-21(20)36-22-14-28-16-30-23(22)29-13-19-15-31(10-11-35-19)25(34)37-26(4,5)6/h8-9,12,14,16-17,19H,7,10-11,13,15H2,1-6H3,(H,28,29,30)
InChIKeyWGLNHVMFNSQWKU-UHFFFAOYSA-N
XLogP4.33
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate with MolForge

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Related Compounds

N-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 166151089
tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate
CID 176923339
N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 167205868
[4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate
CID 175525204
N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 174024830
N-ethyl-5-fluoro-2-(4-methylpyrimidin-5-yl)oxy-N-propan-2-ylbenzamide
CID 176925217
tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 158751580
tert-butyl 2-[5-[4-fluoro-2-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169225569
[(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid
CID 175831538
tert-butyl 4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 176923570
tert-butyl 2-[3-[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 176924808
[(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate
CID 175525176

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate (CID 166151035) is tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1NCC1CN(C(=O)OC(C)(C)C)CCO1)C(C)C.
What is the InChIKey of tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
The InChIKey is WGLNHVMFNSQWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN5O5/c1-7-32(17(2)3)24(33)20-12-18(27)8-9-21(20)36-22-14-28-16-30-23(22)29-13-19-15-31(10-11-35-19)25(34)37-26(4,5)6/h8-9,12,14,16-17,19H,7,10-11,13,15H2,1-6H3,(H,28,29,30).
What are the key properties of tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate has a molecular weight of 517.60 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 166151035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).