(2S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-2-methyloxane;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride

C97H129B2Cl4F3N20O11 — CID 167620456

About (2S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-2-methyloxane;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride

(2S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-2-methyloxane;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride (PubChem CID 167620456) has the molecular formula C97H129B2Cl4F3N20O11 and a molecular weight of 1971.66 g/mol. Its IUPAC name is (2S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-2-methyloxane;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-2-methyloxane;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride
• PubChem CID: 167620456
• Molecular Formula: C97H129B2Cl4F3N20O11
• Molecular Weight: 1971.66 g/mol
• Exact Mass: 1968.90
• IUPAC Name: (2S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-2-methyloxane;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride
• SMILES: C/N=C/C(=CN)c1cc(-c2cc(NC(=O)N3CCO[C@H](C(F)(F)F)C3)ccc2C)cc(N2CCOCC2)n1.C[C@@H]1CCCCO1.Cc1ccc(N)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.Cl.Clc1cc(Cl)nc(N2CCOCC2)c1.Cn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C26H31F3N6O3.C20H23N5O.C13H20BNO2.C13H15ClN4O.C10H17BN2O2.C9H10Cl2N2O.C6H12O.ClH/c1-17-3-4-20(32-25(36)35-7-10-38-23(16-35)26(27,28)29)13-21(17)18-11-22(19(14-30)15-31-2)33-24(12-18)34-5-8-37-9-6-34;1-14-3-4-17(21)11-18(14)15-9-19(16-12-22-24(2)13-16)23-20(10-15)25-5-7-26-8-6-25;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;1-17-9-10(8-15-17)12-6-11(14)7-13(16-12)18-2-4-19-5-3-18;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;1-6-4-2-3-5-7-6;/h3-4,11-15,23H,5-10,16,30H2,1-2H3,(H,32,36);3-4,9-13H,5-8,21H2,1-2H3;6-8H,15H2,1-5H3;6-9H,2-5H2,1H3;6-7H,1-5H3;5-6H,1-4H2;6H,2-5H2,1H3;1H/b19-14?,31-15+;;;;;;;/t23-;;;;;;6-;/m0.....1./s1
• InChIKey: CQUIOAKZRNSGNN-PZNLPARKSA-N
• XLogP: 15.36
• TPSA: 333.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1971.66
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-2-methyloxane;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

The IUPAC name of (2S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-2-methyloxane;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride (CID 167620456) is (2S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-2-methyloxane;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride.

What is the SMILES notation for (2S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-2-methyloxane;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

The canonical SMILES for (2S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-2-methyloxane;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride is C/N=C/C(=CN)c1cc(-c2cc(NC(=O)N3CCO[C@H](C(F)(F)F)C3)ccc2C)cc(N2CCOCC2)n1.C[C@@H]1CCCCO1.Cc1ccc(N)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.Cl.Clc1cc(Cl)nc(N2CCOCC2)c1.Cn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of (2S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-2-methyloxane;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

The InChIKey is CQUIOAKZRNSGNN-PZNLPARKSA-N. The full InChI is InChI=1S/C26H31F3N6O3.C20H23N5O.C13H20BNO2.C13H15ClN4O.C10H17BN2O2.C9H10Cl2N2O.C6H12O.ClH/c1-17-3-4-20(32-25(36)35-7-10-38-23(16-35)26(27,28)29)13-21(17)18-11-22(19(14-30)15-31-2)33-24(12-18)34-5-8-37-9-6-34;1-14-3-4-17(21)11-18(14)15-9-19(16-12-22-24(2)13-16)23-20(10-15)25-5-7-26-8-6-25;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;1-17-9-10(8-15-17)12-6-11(14)7-13(16-12)18-2-4-19-5-3-18;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;1-6-4-2-3-5-7-6;/h3-4,11-15,23H,5-10,16,30H2,1-2H3,(H,32,36);3-4,9-13H,5-8,21H2,1-2H3;6-8H,15H2,1-5H3;6-9H,2-5H2,1H3;6-7H,1-5H3;5-6H,1-4H2;6H,2-5H2,1H3;1H/b19-14?,31-15+;;;;;;;/t23-;;;;;;6-;/m0.....1./s1.

What are the key properties of (2S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-2-methyloxane;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride?

(2S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-2-methyloxane;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride has a molecular weight of 1971.66 g/mol, XLogP of 15.36, 13 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[2-(1-amino-3-methyliminoprop-1-en-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)morpholine-4-carboxamide;4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]aniline;(2R)-2-methyloxane;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride is sourced from PubChem (CID 167620456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).