2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide

C22H28F3N5O2 — CID 90838498

IUPAC2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
SMILESCc1nc(OC(C)C(=O)NC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc(C)c1N
InChIInChI=1S/C22H28F3N5O2/c1-13-19(26)14(2)28-21(27-13)32-15(3)20(31)29-18-7-9-30(10-8-18)12-16-5-4-6-17(11-16)22(23,24)25/h4-6,11,15,18H,7-10,12,26H2,1-3H3,(H,29,31)
InChIKeyXPJFTNVXNPUCIO-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.24
Rot. Bonds6

About 2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide

2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide (PubChem CID 90838498) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound Name2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
PubChem CID90838498
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC Name2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
SMILESCc1nc(OC(C)C(=O)NC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc(C)c1N
InChIInChI=1S/C22H28F3N5O2/c1-13-19(26)14(2)28-21(27-13)32-15(3)20(31)29-18-7-9-30(10-8-18)12-16-5-4-6-17(11-16)22(23,24)25/h4-6,11,15,18H,7-10,12,26H2,1-3H3,(H,29,31)
InChIKeyXPJFTNVXNPUCIO-UHFFFAOYSA-N
XLogP3.24
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-amino-4,6-dimethylpyrimidine-2-yloxy)-N-(1-benzylpiperidine-4-yl)-N-methylacetamide
CID 25099089
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid 3-trifluoromethyl-benzylamide
CID 648377
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid 3-trifluoromethyl-benzylamide
CID 648569
8-(2-Morpholin-4-ylethyl)-4-(2-morpholin-4-ylethylamino)-2-phenyl-6-(trifluoromethyl)pteridin-7-one
CID 71478803
US10071974, Example 107
CID 121346570
1-[2-Amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone
CID 56721503
2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-(1-benzyl-4-fluoropyrrolidin-3-yl)-N-methylacetamide;hydrochloride
CID 156012143
2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-(1-benzyl-4-fluoropyrrolidin-3-yl)-N-methylacetamide
CID 156012144
2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-1-[(1R,5R)-6-benzyl-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone;hydrochloride
CID 156014943
2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[(3S,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]-N-methylacetamide
CID 156016461
2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-(1-benzylpyrrolidin-3-yl)-N-methylacetamide;hydrochloride
CID 156020947
2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-(1-benzylazetidin-3-yl)-N-methylacetamide
CID 156022033

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide?
The IUPAC name of 2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide (CID 90838498) is 2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for 2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide?
The canonical SMILES for 2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide is Cc1nc(OC(C)C(=O)NC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc(C)c1N.
What is the InChIKey of 2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide?
The InChIKey is XPJFTNVXNPUCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-13-19(26)14(2)28-21(27-13)32-15(3)20(31)29-18-7-9-30(10-8-18)12-16-5-4-6-17(11-16)22(23,24)25/h4-6,11,15,18H,7-10,12,26H2,1-3H3,(H,29,31).
What are the key properties of 2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide?
2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide has a molecular weight of 451.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4,6-dimethylpyrimidin-2-yl)oxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 90838498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).