3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide

C42H44F6N10O6 — CID 158545996

IUPAC3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
SMILESC[C@@]1(C(F)(F)F)Cc2cc(NC(=O)C(=CN)c3ncccn3)c(N3CCOCC3)cc2O1.C[C@]1(C(F)(F)F)Cc2cc(NC(=O)C(=CN)c3ncccn3)c(N3CCOCC3)cc2O1
InChIInChI=1S/2C21H22F3N5O3/c2*1-20(21(22,23)24)11-13-9-15(16(10-17(13)32-20)29-5-7-31-8-6-29)28-19(30)14(12-25)18-26-3-2-4-27-18/h2*2-4,9-10,12H,5-8,11,25H2,1H3,(H,28,30)/t2*20-/m10/s1
InChIKeyXVAGEGKUYLORMN-ZCLATKBISA-N
MW898.87 g/mol
LogP5.01
Rot. Bonds8

About 3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide

3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide (PubChem CID 158545996) has the molecular formula C42H44F6N10O6 and a molecular weight of 898.87 g/mol. Its IUPAC name is 3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide.

Molecular Properties

Compound Name3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
PubChem CID158545996
Molecular FormulaC42H44F6N10O6
Molecular Weight898.87 g/mol
Exact Mass898.33
IUPAC Name3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
SMILESC[C@@]1(C(F)(F)F)Cc2cc(NC(=O)C(=CN)c3ncccn3)c(N3CCOCC3)cc2O1.C[C@]1(C(F)(F)F)Cc2cc(NC(=O)C(=CN)c3ncccn3)c(N3CCOCC3)cc2O1
InChIInChI=1S/2C21H22F3N5O3/c2*1-20(21(22,23)24)11-13-9-15(16(10-17(13)32-20)29-5-7-31-8-6-29)28-19(30)14(12-25)18-26-3-2-4-27-18/h2*2-4,9-10,12H,5-8,11,25H2,1H3,(H,28,30)/t2*20-/m10/s1
InChIKeyXVAGEGKUYLORMN-ZCLATKBISA-N
XLogP5.01
TPSA205.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.87
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide with MolForge

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Related Compounds

N-[2,2-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284442
N-(1'-methyl-6-morpholin-4-ylspiro[3H-1-benzofuran-2,4'-piperidine]-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284112
3-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 129284483
6-(difluoromethyl)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284679
6-(difluoromethoxy)-N-(2,2-dimethyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284701
US10988478, Example 147
CID 129283939
US10988478, Example 77
CID 129283966
US10988478, Example 367
CID 129284028
US10988478, Example 362
CID 129284099
US10988478, Example 51
CID 129284212
US10988478, Example 76
CID 129284213
US10988478, Example 8
CID 129284217

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
The IUPAC name of 3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide (CID 158545996) is 3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide.
What is the SMILES notation for 3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
The canonical SMILES for 3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide is C[C@@]1(C(F)(F)F)Cc2cc(NC(=O)C(=CN)c3ncccn3)c(N3CCOCC3)cc2O1.C[C@]1(C(F)(F)F)Cc2cc(NC(=O)C(=CN)c3ncccn3)c(N3CCOCC3)cc2O1.
What is the InChIKey of 3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
The InChIKey is XVAGEGKUYLORMN-ZCLATKBISA-N. The full InChI is InChI=1S/2C21H22F3N5O3/c2*1-20(21(22,23)24)11-13-9-15(16(10-17(13)32-20)29-5-7-31-8-6-29)28-19(30)14(12-25)18-26-3-2-4-27-18/h2*2-4,9-10,12H,5-8,11,25H2,1H3,(H,28,30)/t2*20-/m10/s1.
What are the key properties of 3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide has a molecular weight of 898.87 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide;3-amino-N-[(2S)-2-methyl-6-morpholin-4-yl-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide is sourced from PubChem (CID 158545996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).