Skip to content

(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

Data last refreshed: (MolForge compound catalog, from PubChem)

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.