4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C96H98F15N25O4 — CID 172986866

IUPAC4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESCCC1COCCN1c1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cc2C)ncc1F.Cc1cc(N2CCOC(C)C2)nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1.Cc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOC(C)C2)n1.Cc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2C)n1
InChIInChI=1S/C25H26F4N6O.2C24H24F4N6O.C23H24F3N7O/c1-3-21-15-36-10-9-35(21)23-22(26)14-30-24(33-23)34-31-13-17-7-8-20(11-16(17)2)32-19-6-4-5-18(12-19)25(27,28)29;1-15-10-20(31-19-5-3-4-18(11-19)24(26,27)28)7-6-17(15)12-30-33-23-29-13-21(25)22(32-23)34-8-9-35-14-16(34)2;1-15-10-20(31-19-5-3-4-18(11-19)24(26,27)28)7-6-17(15)12-30-33-23-29-13-21(25)22(32-23)34-8-9-35-16(2)14-34;1-15-10-21(33-8-9-34-16(2)14-33)31-22(29-15)32-28-13-19-6-7-20(12-27-19)30-18-5-3-4-17(11-18)23(24,25)26/h4-8,11-14,21,32H,3,9-10,15H2,1-2H3,(H,30,33,34);2*3-7,10-13,16,31H,8-9,14H2,1-2H3,(H,29,32,33);3-7,10-13,16,30H,8-9,14H2,1-2H3,(H,29,31,32)/b31-13+;2*30-12+;28-13+
InChIKeyHJKMYCMADRSSTQ-FAWHVCDOSA-N
MW1950.98 g/mol
LogP21.08
Rot. Bonds25

About 4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 172986866) has the molecular formula C96H98F15N25O4 and a molecular weight of 1950.98 g/mol. Its IUPAC name is 4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
PubChem CID172986866
Molecular FormulaC96H98F15N25O4
Molecular Weight1950.98 g/mol
Exact Mass1949.80
IUPAC Name4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESCCC1COCCN1c1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cc2C)ncc1F.Cc1cc(N2CCOC(C)C2)nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1.Cc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOC(C)C2)n1.Cc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2C)n1
InChIInChI=1S/C25H26F4N6O.2C24H24F4N6O.C23H24F3N7O/c1-3-21-15-36-10-9-35(21)23-22(26)14-30-24(33-23)34-31-13-17-7-8-20(11-16(17)2)32-19-6-4-5-18(12-19)25(27,28)29;1-15-10-20(31-19-5-3-4-18(11-19)24(26,27)28)7-6-17(15)12-30-33-23-29-13-21(25)22(32-23)34-8-9-35-14-16(34)2;1-15-10-20(31-19-5-3-4-18(11-19)24(26,27)28)7-6-17(15)12-30-33-23-29-13-21(25)22(32-23)34-8-9-35-16(2)14-34;1-15-10-21(33-8-9-34-16(2)14-33)31-22(29-15)32-28-13-19-6-7-20(12-27-19)30-18-5-3-4-17(11-18)23(24,25)26/h4-8,11-14,21,32H,3,9-10,15H2,1-2H3,(H,30,33,34);2*3-7,10-13,16,31H,8-9,14H2,1-2H3,(H,29,32,33);3-7,10-13,16,30H,8-9,14H2,1-2H3,(H,29,31,32)/b31-13+;2*30-12+;28-13+
InChIKeyHJKMYCMADRSSTQ-FAWHVCDOSA-N
XLogP21.08
TPSA311.57 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001950.98
LogP ≤ 521.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine with MolForge

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Related Compounds

6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494067
5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 16739390
5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]pyridin-2-yl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 16739447
5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 16739448
5-fluoro-4-morpholin-4-yl-N-[(E)-[5-(4-piperidin-2-ylanilino)-2-pyridinyl]methylideneamino]pyrimidin-2-amine
CID 16739450
5-fluoro-N-[(E)-[5-(3-methyl-5-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 16739885
N-[4-tert-butyl-3-[2-(2,6-dimethylmorpholin-4-yl)ethyl]phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 23537179
N-[4-tert-butyl-3-(2-morpholin-4-ylethyl)phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 23537182
1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridin-2-yl]pyridin-3-yl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine
CID 25069483
1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methylpyridin-2-yl]pyridin-3-yl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine
CID 25069484
1-N-[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methylpyridin-2-yl]pyridin-3-yl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine
CID 25069485
1-N-[6-[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyrimidin-4-yl]pyridin-3-yl]-3-N,3-N-dimethyl-5-(trifluoromethyl)benzene-1,3-diamine
CID 25069804

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The IUPAC name of 4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 172986866) is 4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is CCC1COCCN1c1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cc2C)ncc1F.Cc1cc(N2CCOC(C)C2)nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1.Cc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOC(C)C2)n1.Cc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2C)n1.
What is the InChIKey of 4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is HJKMYCMADRSSTQ-FAWHVCDOSA-N. The full InChI is InChI=1S/C25H26F4N6O.2C24H24F4N6O.C23H24F3N7O/c1-3-21-15-36-10-9-35(21)23-22(26)14-30-24(33-23)34-31-13-17-7-8-20(11-16(17)2)32-19-6-4-5-18(12-19)25(27,28)29;1-15-10-20(31-19-5-3-4-18(11-19)24(26,27)28)7-6-17(15)12-30-33-23-29-13-21(25)22(32-23)34-8-9-35-14-16(34)2;1-15-10-20(31-19-5-3-4-18(11-19)24(26,27)28)7-6-17(15)12-30-33-23-29-13-21(25)22(32-23)34-8-9-35-16(2)14-34;1-15-10-21(33-8-9-34-16(2)14-33)31-22(29-15)32-28-13-19-6-7-20(12-27-19)30-18-5-3-4-17(11-18)23(24,25)26/h4-8,11-14,21,32H,3,9-10,15H2,1-2H3,(H,30,33,34);2*3-7,10-13,16,31H,8-9,14H2,1-2H3,(H,29,32,33);3-7,10-13,16,30H,8-9,14H2,1-2H3,(H,29,31,32)/b31-13+;2*30-12+;28-13+.
What are the key properties of 4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 1950.98 g/mol, XLogP of 21.08, 25 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylmorpholin-4-yl)-5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(2-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]pyrimidin-2-amine;4-methyl-6-(2-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 172986866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).