5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide

C44H42F8N14O2 — CID 90875869

IUPAC5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide
SMILESCc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ncc1Nc1cccc(C(F)(F)F)c1.N/C(=N\Cc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/2C22H21F4N7O/c1-14-9-17(27-13-19(14)30-16-4-2-3-15(10-16)22(24,25)26)11-29-32-21-28-12-18(23)20(31-21)33-5-7-34-8-6-33;23-17-12-29-19(32-21(17)33-6-8-34-9-7-33)13-30-20(27)18-5-4-16(11-28-18)31-15-3-1-2-14(10-15)22(24,25)26/h2-4,9-13,30H,5-8H2,1H3,(H,28,31,32);1-5,10-12,31H,6-9,13H2,(H2,27,30)/b29-11-;
InChIKeyXBEGNJDVTBEQTJ-MGYYXZDCSA-N
MW950.90 g/mol
LogP7.88
Rot. Bonds12

About 5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide

5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide (PubChem CID 90875869) has the molecular formula C44H42F8N14O2 and a molecular weight of 950.90 g/mol. Its IUPAC name is 5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide.

Molecular Properties

Compound Name5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide
PubChem CID90875869
Molecular FormulaC44H42F8N14O2
Molecular Weight950.90 g/mol
Exact Mass950.35
IUPAC Name5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide
SMILESCc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ncc1Nc1cccc(C(F)(F)F)c1.N/C(=N\Cc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/2C22H21F4N7O/c1-14-9-17(27-13-19(14)30-16-4-2-3-15(10-16)22(24,25)26)11-29-32-21-28-12-18(23)20(31-21)33-5-7-34-8-6-33;23-17-12-29-19(32-21(17)33-6-8-34-9-7-33)13-30-20(27)18-5-4-16(11-28-18)31-15-3-1-2-14(10-15)22(24,25)26/h2-4,9-13,30H,5-8H2,1H3,(H,28,31,32);1-5,10-12,31H,6-9,13H2,(H2,27,30)/b29-11-;
InChIKeyXBEGNJDVTBEQTJ-MGYYXZDCSA-N
XLogP7.88
TPSA189.11 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.90
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide?
The IUPAC name of 5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide (CID 90875869) is 5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide.
What is the SMILES notation for 5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide?
The canonical SMILES for 5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide is Cc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ncc1Nc1cccc(C(F)(F)F)c1.N/C(=N\Cc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide?
The InChIKey is XBEGNJDVTBEQTJ-MGYYXZDCSA-N. The full InChI is InChI=1S/2C22H21F4N7O/c1-14-9-17(27-13-19(14)30-16-4-2-3-15(10-16)22(24,25)26)11-29-32-21-28-12-18(23)20(31-21)33-5-7-34-8-6-33;23-17-12-29-19(32-21(17)33-6-8-34-9-7-33)13-30-20(27)18-5-4-16(11-28-18)31-15-3-1-2-14(10-15)22(24,25)26/h2-4,9-13,30H,5-8H2,1H3,(H,28,31,32);1-5,10-12,31H,6-9,13H2,(H2,27,30)/b29-11-;.
What are the key properties of 5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide?
5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide has a molecular weight of 950.90 g/mol, XLogP of 7.88, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(Z)-[4-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;N'-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)anilino]pyridine-2-carboximidamide is sourced from PubChem (CID 90875869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).