2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

C21H28FN5O2 — CID 166150738

IUPAC2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC(C)(CN)C1)C(C)C
InChIInChI=1S/C21H28FN5O2/c1-5-27(14(2)3)20(28)16-8-15(22)6-7-17(16)29-18-9-24-13-25-19(18)26-11-21(4,10-23)12-26/h6-9,13-14H,5,10-12,23H2,1-4H3
InChIKeyNAEKCKMZVDJIHK-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.06
Rot. Bonds7

About 2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide

2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 166150738) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
PubChem CID166150738
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC(C)(CN)C1)C(C)C
InChIInChI=1S/C21H28FN5O2/c1-5-27(14(2)3)20(28)16-8-15(22)6-7-17(16)29-18-9-24-13-25-19(18)26-11-21(4,10-23)12-26/h6-9,13-14H,5,10-12,23H2,1-4H3
InChIKeyNAEKCKMZVDJIHK-UHFFFAOYSA-N
XLogP3.06
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 167204893
N-ethyl-5-fluoro-2-(4-methylpyrimidin-5-yl)oxy-N-propan-2-ylbenzamide
CID 176925217
[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]methyl carbamate
CID 175525188
2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;bis(4-methylbenzenesulfonate)
CID 176541360
[(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid
CID 175831538
N-ethyl-5-fluoro-2-[4-[7-[(1-methoxy-4-oxocyclohexyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 167214546
2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylmethyl)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 176925084
5-fluoro-2-[4-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
CID 176925331
2-[4-(2,7-diazaspiro[3.5]nonan-2-yl)-2-methylpyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide;hydrochloride
CID 167320917
N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;hydrochloride
CID 138611777
[(3R)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-3-yl]methyl N-tert-butylcarbamate
CID 175525176
2-[4-[[2-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3-dihydroisoindol-2-yl]propanoic acid
CID 176923866

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of 2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 166150738) is 2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC(C)(CN)C1)C(C)C.
What is the InChIKey of 2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The InChIKey is NAEKCKMZVDJIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-5-27(14(2)3)20(28)16-8-15(22)6-7-17(16)29-18-9-24-13-25-19(18)26-11-21(4,10-23)12-26/h6-9,13-14H,5,10-12,23H2,1-4H3.
What are the key properties of 2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 401.49 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 166150738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).