N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C87H83Cl2F13N28O5 — CID 172958402

IUPACN-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESCC1COCCN1c1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)ncc1F.COc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(Cl)c1.Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc(N2CCOCC2)c1F.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)c(CCl)n2)nc1N1CCOCC1
InChIInChI=1S/C22H20ClF4N7O.2C22H21F4N7O.C21H21ClFN7O2/c23-11-19-18(30-15-3-1-2-14(10-15)22(25,26)27)5-4-16(31-19)12-29-33-21-28-13-17(24)20(32-21)34-6-8-35-9-7-34;1-14-19(23)20(33-7-9-34-10-8-33)31-21(29-14)32-28-13-17-5-6-18(12-27-17)30-16-4-2-3-15(11-16)22(24,25)26;1-14-13-34-8-7-33(14)20-19(23)12-28-21(31-20)32-29-11-17-5-6-18(10-27-17)30-16-4-2-3-15(9-16)22(24,25)26;1-31-20-18(26-15-4-2-3-14(22)11-15)6-5-16(27-20)12-25-29-21-24-13-17(23)19(28-21)30-7-9-32-10-8-30/h1-5,10,12-13,30H,6-9,11H2,(H,28,32,33);2-6,11-13,30H,7-10H2,1H3,(H,29,31,32);2-6,9-12,14,30H,7-8,13H2,1H3,(H,28,31,32);2-6,11-13,26H,7-10H2,1H3,(H,24,28,29)/b29-12+;28-13+;29-11+;25-12+
InChIKeyLFJPLYVOSRUCHV-YNTYSBQYSA-N
MW1918.69 g/mol
LogP17.30
Rot. Bonds26

About N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 172958402) has the molecular formula C87H83Cl2F13N28O5 and a molecular weight of 1918.69 g/mol. Its IUPAC name is N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
PubChem CID172958402
Molecular FormulaC87H83Cl2F13N28O5
Molecular Weight1918.69 g/mol
Exact Mass1916.63
IUPAC NameN-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
SMILESCC1COCCN1c1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)ncc1F.COc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(Cl)c1.Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc(N2CCOCC2)c1F.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)c(CCl)n2)nc1N1CCOCC1
InChIInChI=1S/C22H20ClF4N7O.2C22H21F4N7O.C21H21ClFN7O2/c23-11-19-18(30-15-3-1-2-14(10-15)22(25,26)27)5-4-16(31-19)12-29-33-21-28-13-17(24)20(32-21)34-6-8-35-9-7-34;1-14-19(23)20(33-7-9-34-10-8-33)31-21(29-14)32-28-13-17-5-6-18(12-27-17)30-16-4-2-3-15(11-16)22(24,25)26;1-14-13-34-8-7-33(14)20-19(23)12-28-21(31-20)32-29-11-17-5-6-18(10-27-17)30-16-4-2-3-15(9-16)22(24,25)26;1-31-20-18(26-15-4-2-3-14(22)11-15)6-5-16(27-20)12-25-29-21-24-13-17(23)19(28-21)30-7-9-32-10-8-30/h1-5,10,12-13,30H,6-9,11H2,(H,28,32,33);2-6,11-13,30H,7-10H2,1H3,(H,29,31,32);2-6,9-12,14,30H,7-8,13H2,1H3,(H,28,31,32);2-6,11-13,26H,7-10H2,1H3,(H,24,28,29)/b29-12+;28-13+;29-11+;25-12+
InChIKeyLFJPLYVOSRUCHV-YNTYSBQYSA-N
XLogP17.30
TPSA359.47 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds26
Heavy Atoms135
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001918.69
LogP ≤ 517.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 172958402) is N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is CC1COCCN1c1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)ncc1F.COc1nc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(Cl)c1.Cc1nc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)cn2)nc(N2CCOCC2)c1F.Fc1cnc(N/N=C/c2ccc(Nc3cccc(C(F)(F)F)c3)c(CCl)n2)nc1N1CCOCC1.
What is the InChIKey of N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
The InChIKey is LFJPLYVOSRUCHV-YNTYSBQYSA-N. The full InChI is InChI=1S/C22H20ClF4N7O.2C22H21F4N7O.C21H21ClFN7O2/c23-11-19-18(30-15-3-1-2-14(10-15)22(25,26)27)5-4-16(31-19)12-29-33-21-28-13-17(24)20(32-21)34-6-8-35-9-7-34;1-14-19(23)20(33-7-9-34-10-8-33)31-21(29-14)32-28-13-17-5-6-18(12-27-17)30-16-4-2-3-15(11-16)22(24,25)26;1-14-13-34-8-7-33(14)20-19(23)12-28-21(31-20)32-29-11-17-5-6-18(10-27-17)30-16-4-2-3-15(9-16)22(24,25)26;1-31-20-18(26-15-4-2-3-14(22)11-15)6-5-16(27-20)12-25-29-21-24-13-17(23)19(28-21)30-7-9-32-10-8-30/h1-5,10,12-13,30H,6-9,11H2,(H,28,32,33);2-6,11-13,30H,7-10H2,1H3,(H,29,31,32);2-6,9-12,14,30H,7-8,13H2,1H3,(H,28,31,32);2-6,11-13,26H,7-10H2,1H3,(H,24,28,29)/b29-12+;28-13+;29-11+;25-12+.
What are the key properties of N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?
N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 1918.69 g/mol, XLogP of 17.30, 26 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(3-chloroanilino)-6-methoxy-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;N-[(E)-[6-(chloromethyl)-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-(3-methylmorpholin-4-yl)-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-methyl-6-morpholin-4-yl-N-[(E)-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 172958402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).