3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

C47H46F8N12O2 — CID 91087283

IUPAC3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCCc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1.Cc1nc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25F4N5O.C22H21F4N7O/c1-2-17-12-21(32-20-5-3-4-19(13-20)25(27,28)29)7-6-18(17)14-30-16-23-31-15-22(26)24(33-23)34-8-10-35-11-9-34;1-14-19(30-16-4-2-3-15(11-16)22(24,25)26)6-5-17(29-14)12-28-32-21-27-13-18(23)20(31-21)33-7-9-34-10-8-33/h3-7,12-15,32H,2,8-11,16H2,1H3;2-6,11-13,30H,7-10H2,1H3,(H,27,31,32)/b30-14+;28-12-
InChIKeyNPDAYYUETMWWFI-PJOBEZGLSA-N
MW962.95 g/mol
LogP9.76
Rot. Bonds13

About 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 91087283) has the molecular formula C47H46F8N12O2 and a molecular weight of 962.95 g/mol. Its IUPAC name is 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID91087283
Molecular FormulaC47H46F8N12O2
Molecular Weight962.95 g/mol
Exact Mass962.37
IUPAC Name3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCCc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1.Cc1nc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25F4N5O.C22H21F4N7O/c1-2-17-12-21(32-20-5-3-4-19(13-20)25(27,28)29)7-6-18(17)14-30-16-23-31-15-22(26)24(33-23)34-8-10-35-11-9-34;1-14-19(30-16-4-2-3-15(11-16)22(24,25)26)6-5-17(29-14)12-28-32-21-27-13-18(23)20(31-21)33-7-9-34-10-8-33/h3-7,12-15,32H,2,8-11,16H2,1H3;2-6,11-13,30H,7-10H2,1H3,(H,27,31,32)/b30-14+;28-12-
InChIKeyNPDAYYUETMWWFI-PJOBEZGLSA-N
XLogP9.76
TPSA150.20 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.95
LogP ≤ 59.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine with MolForge

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Related Compounds

N-[4-[5,6,7,8-Tetrahydro-4-(4-morpholinyl)-7-(2-pyrimidinyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-2-pyrimidinamine
CID 59239271
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-4-(3-morpholin-4-ylquinoxalin-6-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 166626586
6-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494051
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(6-methyl-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 25221590
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methyl-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 25221698
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 25221699
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(5-methyl-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 25222697
5-[(2-Fluorophenyl)methyl]-6-morpholin-4-yl-2-(5-morpholin-4-yl-2-pyridinyl)pyrimidin-4-amine
CID 51040929
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[(2R)-2-methyl-2-(2-morpholin-4-ylethyl)morpholin-4-yl]methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146327209
(3,4-Dimethylphenyl)(2-morpholin-4-ylpteridin-4-yl)amine
CID 16820908
4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117075257

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 91087283) is 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is CCc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Cc1ncc(F)c(N2CCOCC2)n1.Cc1nc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is NPDAYYUETMWWFI-PJOBEZGLSA-N. The full InChI is InChI=1S/C25H25F4N5O.C22H21F4N7O/c1-2-17-12-21(32-20-5-3-4-19(13-20)25(27,28)29)7-6-18(17)14-30-16-23-31-15-22(26)24(33-23)34-8-10-35-11-9-34;1-14-19(30-16-4-2-3-15(11-16)22(24,25)26)6-5-17(29-14)12-28-32-21-27-13-18(23)20(31-21)33-7-9-34-10-8-33/h3-7,12-15,32H,2,8-11,16H2,1H3;2-6,11-13,30H,7-10H2,1H3,(H,27,31,32)/b30-14+;28-12-.
What are the key properties of 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 962.95 g/mol, XLogP of 9.76, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-N-[3-(trifluoromethyl)phenyl]aniline;5-fluoro-N-[(Z)-[6-methyl-5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 91087283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).