[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone

C20H20F3N5O4 — CID 71578063

IUPAC[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2cc3occ(C(=O)N4CCOCC4)c3cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H20F3N5O4/c1-24-17-13(20(21,22)23)9-25-19(27-17)26-14-8-15-11(7-16(14)30-2)12(10-32-15)18(29)28-3-5-31-6-4-28/h7-10H,3-6H2,1-2H3,(H2,24,25,26,27)
InChIKeyDZMICPFCKOFICM-UHFFFAOYSA-N
MW451.41 g/mol
LogP3.51
Rot. Bonds5

About [5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone

[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone (PubChem CID 71578063) has the molecular formula C20H20F3N5O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is [5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone
PubChem CID71578063
Molecular FormulaC20H20F3N5O4
Molecular Weight451.41 g/mol
Exact Mass451.15
IUPAC Name[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2cc3occ(C(=O)N4CCOCC4)c3cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C20H20F3N5O4/c1-24-17-13(20(21,22)23)9-25-19(27-17)26-14-8-15-11(7-16(14)30-2)12(10-32-15)18(29)28-3-5-31-6-4-28/h7-10H,3-6H2,1-2H3,(H2,24,25,26,27)
InChIKeyDZMICPFCKOFICM-UHFFFAOYSA-N
XLogP3.51
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2,5-Dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71457164
3-methoxy-N-(2-methoxyethyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522605
5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-carboxamide
CID 71577668
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46208737
3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522528
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(2-oxo-1,3-dihydroindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58525341
4-[[4-[2-(2,5-dimethoxyphenyl)ethoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525366
2-[2,5-Dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylethanone
CID 58539213
8-Ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 2967744
N-(2,5-Dimethoxyphenyl)-6-methyl-4-(morpholin-4-YL)furo[2,3-D]pyrimidine-5-carboxamide
CID 16023604
2-(4-fluorophenyl)-N-methyl-6-morpholino-5-(4-pyridylmethoxy)benzofuran-3-carboxamide
CID 16073230
2-(4-fluorophenyl)-5-isopropoxy-N-methyl-6-(4-pyridylamino)benzofuran-3-carboxamide
CID 16073231

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone (CID 71578063) is [5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone is CNc1nc(Nc2cc3occ(C(=O)N4CCOCC4)c3cc2OC)ncc1C(F)(F)F.
What is the InChIKey of [5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone?
The InChIKey is DZMICPFCKOFICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O4/c1-24-17-13(20(21,22)23)9-25-19(27-17)26-14-8-15-11(7-16(14)30-2)12(10-32-15)18(29)28-3-5-31-6-4-28/h7-10H,3-6H2,1-2H3,(H2,24,25,26,27).
What are the key properties of [5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone?
[5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone has a molecular weight of 451.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 71578063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).