(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one

C22H21F3N6O2 — CID 159788214

IUPAC(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
SMILESCNCc1c(N)ncnc1C(=O)C[C@@H](C)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1
InChIInChI=1S/C22H21F3N6O2/c1-11(5-18(32)20-14(9-27-2)21(26)29-10-28-20)19-8-17(31-33-19)16-7-12-6-13(22(23,24)25)3-4-15(12)30-16/h3-4,6,8,10-11,27H,5,7,9H2,1-2H3,(H2,26,28,29)/t11-/m1/s1
InChIKeyNIFNULWFRXZIMX-LLVKDONJSA-N
MW458.44 g/mol
LogP3.84
Rot. Bonds7

About (3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one

(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (PubChem CID 159788214) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is (3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
PubChem CID159788214
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
SMILESCNCc1c(N)ncnc1C(=O)C[C@@H](C)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1
InChIInChI=1S/C22H21F3N6O2/c1-11(5-18(32)20-14(9-27-2)21(26)29-10-28-20)19-8-17(31-33-19)16-7-12-6-13(22(23,24)25)3-4-15(12)30-16/h3-4,6,8,10-11,27H,5,7,9H2,1-2H3,(H2,26,28,29)/t11-/m1/s1
InChIKeyNIFNULWFRXZIMX-LLVKDONJSA-N
XLogP3.84
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one with MolForge

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Related Compounds

(3S)-1-(6-pyridin-4-ylpyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
CID 148998186
(3R)-1-[5-chloro-6-(5-hydroxypent-1-ynyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
CID 147169915
2-[3-[6-amino-5-[(dimethylamino)methyl]pyrimidin-4-yl]-3-oxopropyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(1-methylcyclopropyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butan-1-one;3-[(2R)-4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;3-[3-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3S)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
CID 160778152
(3S)-1-(6-aminopyrimidin-4-yl)-3-[3-[5-(1-methylcyclopropyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
CID 158106458
2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 153032585
(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
CID 157174002
3-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]butanamide
CID 175790575
N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
CID 161493448
2-[3-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 148690297
6-amino-5-chloro-N-[1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]pyrimidine-4-carboxamide
CID 137223646
2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 149277333
N-(5-tert-butyl-6-chloropyridazin-3-yl)-2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-(4-tert-butyl-5-chloropyrimidin-2-yl)-2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;2-[(2S)-4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;2-[(2R)-4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;3-[(2R)-4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[3-(5-chloro-6-methoxypyrimidin-4-yl)-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[3-(5-chloro-6-methoxypyrimidin-4-yl)-3-oxopropyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;(3R)-1-(5-chloro-6-methoxypyrimidin-4-yl)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one;(3R)-1-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
CID 158729117

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
The IUPAC name of (3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one (CID 159788214) is (3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one.
What is the SMILES notation for (3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
The canonical SMILES for (3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is CNCc1c(N)ncnc1C(=O)C[C@@H](C)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.
What is the InChIKey of (3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
The InChIKey is NIFNULWFRXZIMX-LLVKDONJSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-11(5-18(32)20-14(9-27-2)21(26)29-10-28-20)19-8-17(31-33-19)16-7-12-6-13(22(23,24)25)3-4-15(12)30-16/h3-4,6,8,10-11,27H,5,7,9H2,1-2H3,(H2,26,28,29)/t11-/m1/s1.
What are the key properties of (3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one?
(3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one has a molecular weight of 458.44 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one is sourced from PubChem (CID 159788214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).