2,4-dichloro-5-fluoropyrimidine;ethyl 3-amino-4-methyl-4-pyridin-2-ylpentanoate;ethyl (Z)-3-amino-4-methyl-4-pyridin-2-ylpent-2-enoate;ethyl 2-bromoacetate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4-methyl-4-pyridin-2-ylpentanoate;ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate;3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoic acid;methane;7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-2-pyridin-2-ylpropanenitrile

C141H183BBrCl3F4N26O18S2 — CID 157182522

About 2,4-dichloro-5-fluoropyrimidine;ethyl 3-amino-4-methyl-4-pyridin-2-ylpentanoate;ethyl (Z)-3-amino-4-methyl-4-pyridin-2-ylpent-2-enoate;ethyl 2-bromoacetate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4-methyl-4-pyridin-2-ylpentanoate;ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate;3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoic acid;methane;7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-2-pyridin-2-ylpropanenitrile

2,4-dichloro-5-fluoropyrimidine;ethyl 3-amino-4-methyl-4-pyridin-2-ylpentanoate;ethyl (Z)-3-amino-4-methyl-4-pyridin-2-ylpent-2-enoate;ethyl 2-bromoacetate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4-methyl-4-pyridin-2-ylpentanoate;ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate;3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoic acid;methane;7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-2-pyridin-2-ylpropanenitrile (PubChem CID 157182522) has the molecular formula C141H183BBrCl3F4N26O18S2 and a molecular weight of 2867.38 g/mol. Its IUPAC name is 2,4-dichloro-5-fluoropyrimidine;ethyl 3-amino-4-methyl-4-pyridin-2-ylpentanoate;ethyl (Z)-3-amino-4-methyl-4-pyridin-2-ylpent-2-enoate;ethyl 2-bromoacetate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4-methyl-4-pyridin-2-ylpentanoate;ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate;3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoic acid;methane;7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-2-pyridin-2-ylpropanenitrile.

Molecular Properties

• Compound Name: 2,4-dichloro-5-fluoropyrimidine;ethyl 3-amino-4-methyl-4-pyridin-2-ylpentanoate;ethyl (Z)-3-amino-4-methyl-4-pyridin-2-ylpent-2-enoate;ethyl 2-bromoacetate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4-methyl-4-pyridin-2-ylpentanoate;ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate;3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoic acid;methane;7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-2-pyridin-2-ylpropanenitrile
• PubChem CID: 157182522
• Molecular Formula: C141H183BBrCl3F4N26O18S2
• Molecular Weight: 2867.38 g/mol
• Exact Mass: 2863.19
• IUPAC Name: 2,4-dichloro-5-fluoropyrimidine;ethyl 3-amino-4-methyl-4-pyridin-2-ylpentanoate;ethyl (Z)-3-amino-4-methyl-4-pyridin-2-ylpent-2-enoate;ethyl 2-bromoacetate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4-methyl-4-pyridin-2-ylpentanoate;ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate;3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoic acid;methane;7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-2-pyridin-2-ylpropanenitrile
• SMILES: C.C.C.C.C.C.C.C.CC(C)(C#N)c1ccccn1.CC(C)(c1ccccn1)C(CC(=O)O)Cc1nc(-c2c[nH]c3ncncc23)ncc1F.CCOC(=O)/C=C(\N)C(C)(C)c1ccccn1.CCOC(=O)CBr.CCOC(=O)CC(Cc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncncc23)ncc1F)C(C)(C)c1ccccn1.CCOC(=O)CC(Cc1nc(Cl)ncc1F)C(C)(C)c1ccccn1.CCOC(=O)CC(N)C(C)(C)c1ccccn1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cncnc32)cc1.Fc1cnc(Cl)nc1Cl
• InChI: InChI=1S/C31H31FN6O4S.C22H21FN6O2.C19H22BN3O4S.C18H21ClFN3O2.C13H20N2O2.C13H18N2O2.C9H10N2.C4H7BrO2.C4HCl2FN2.8CH4/c1-5-42-28(39)15-21(31(3,4)27-8-6-7-13-34-27)14-26-25(32)17-35-29(37-26)24-18-38(30-23(24)16-33-19-36-30)43(40,41)22-11-9-20(2)10-12-22;1-22(2,18-5-3-4-6-25-18)13(8-19(30)31)7-17-16(23)11-27-21(29-17)15-10-26-20-14(15)9-24-12-28-20;1-13-6-8-14(9-7-13)28(24,25)23-11-16(15-10-21-12-22-17(15)23)20-26-18(2,3)19(4,5)27-20;1-4-25-16(24)10-12(9-14-13(20)11-22-17(19)23-14)18(2,3)15-7-5-6-8-21-15;2*1-4-17-12(16)9-10(14)13(2,3)11-7-5-6-8-15-11;1-9(2,7-10)8-5-3-4-6-11-8;1-2-7-4(6)3-5;5-3-2(7)1-8-4(6)9-3;;;;;;;;/h6-13,16-19,21H,5,14-15H2,1-4H3;3-6,9-13H,7-8H2,1-2H3,(H,30,31)(H,24,26,28);6-12H,1-5H3;5-8,11-12H,4,9-10H2,1-3H3;5-8,10H,4,9,14H2,1-3H3;5-9H,4,14H2,1-3H3;3-6H,1-2H3;2-3H2,1H3;1H;8*1H4/b;;;;;10-9-
• InChIKey: AOSRGDQTTWRMAF-FNDVTTQJSA-N
• XLogP: 27.89
• TPSA: 614.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 42
• Rotatable Bonds: 39
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2867.38
LogP ≤ 5	27.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-fluoropyrimidine;ethyl 3-amino-4-methyl-4-pyridin-2-ylpentanoate;ethyl (Z)-3-amino-4-methyl-4-pyridin-2-ylpent-2-enoate;ethyl 2-bromoacetate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4-methyl-4-pyridin-2-ylpentanoate;ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate;3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoic acid;methane;7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-2-pyridin-2-ylpropanenitrile?

The IUPAC name of 2,4-dichloro-5-fluoropyrimidine;ethyl 3-amino-4-methyl-4-pyridin-2-ylpentanoate;ethyl (Z)-3-amino-4-methyl-4-pyridin-2-ylpent-2-enoate;ethyl 2-bromoacetate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4-methyl-4-pyridin-2-ylpentanoate;ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate;3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoic acid;methane;7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-2-pyridin-2-ylpropanenitrile (CID 157182522) is 2,4-dichloro-5-fluoropyrimidine;ethyl 3-amino-4-methyl-4-pyridin-2-ylpentanoate;ethyl (Z)-3-amino-4-methyl-4-pyridin-2-ylpent-2-enoate;ethyl 2-bromoacetate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4-methyl-4-pyridin-2-ylpentanoate;ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate;3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoic acid;methane;7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-2-pyridin-2-ylpropanenitrile.

What is the SMILES notation for 2,4-dichloro-5-fluoropyrimidine;ethyl 3-amino-4-methyl-4-pyridin-2-ylpentanoate;ethyl (Z)-3-amino-4-methyl-4-pyridin-2-ylpent-2-enoate;ethyl 2-bromoacetate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4-methyl-4-pyridin-2-ylpentanoate;ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate;3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoic acid;methane;7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-2-pyridin-2-ylpropanenitrile?

The canonical SMILES for 2,4-dichloro-5-fluoropyrimidine;ethyl 3-amino-4-methyl-4-pyridin-2-ylpentanoate;ethyl (Z)-3-amino-4-methyl-4-pyridin-2-ylpent-2-enoate;ethyl 2-bromoacetate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4-methyl-4-pyridin-2-ylpentanoate;ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate;3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoic acid;methane;7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-2-pyridin-2-ylpropanenitrile is C.C.C.C.C.C.C.C.CC(C)(C#N)c1ccccn1.CC(C)(c1ccccn1)C(CC(=O)O)Cc1nc(-c2c[nH]c3ncncc23)ncc1F.CCOC(=O)/C=C(\N)C(C)(C)c1ccccn1.CCOC(=O)CBr.CCOC(=O)CC(Cc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncncc23)ncc1F)C(C)(C)c1ccccn1.CCOC(=O)CC(Cc1nc(Cl)ncc1F)C(C)(C)c1ccccn1.CCOC(=O)CC(N)C(C)(C)c1ccccn1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cncnc32)cc1.Fc1cnc(Cl)nc1Cl.

What is the InChIKey of 2,4-dichloro-5-fluoropyrimidine;ethyl 3-amino-4-methyl-4-pyridin-2-ylpentanoate;ethyl (Z)-3-amino-4-methyl-4-pyridin-2-ylpent-2-enoate;ethyl 2-bromoacetate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4-methyl-4-pyridin-2-ylpentanoate;ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate;3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoic acid;methane;7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-2-pyridin-2-ylpropanenitrile?

The InChIKey is AOSRGDQTTWRMAF-FNDVTTQJSA-N. The full InChI is InChI=1S/C31H31FN6O4S.C22H21FN6O2.C19H22BN3O4S.C18H21ClFN3O2.C13H20N2O2.C13H18N2O2.C9H10N2.C4H7BrO2.C4HCl2FN2.8CH4/c1-5-42-28(39)15-21(31(3,4)27-8-6-7-13-34-27)14-26-25(32)17-35-29(37-26)24-18-38(30-23(24)16-33-19-36-30)43(40,41)22-11-9-20(2)10-12-22;1-22(2,18-5-3-4-6-25-18)13(8-19(30)31)7-17-16(23)11-27-21(29-17)15-10-26-20-14(15)9-24-12-28-20;1-13-6-8-14(9-7-13)28(24,25)23-11-16(15-10-21-12-22-17(15)23)20-26-18(2,3)19(4,5)27-20;1-4-25-16(24)10-12(9-14-13(20)11-22-17(19)23-14)18(2,3)15-7-5-6-8-21-15;2*1-4-17-12(16)9-10(14)13(2,3)11-7-5-6-8-15-11;1-9(2,7-10)8-5-3-4-6-11-8;1-2-7-4(6)3-5;5-3-2(7)1-8-4(6)9-3;;;;;;;;/h6-13,16-19,21H,5,14-15H2,1-4H3;3-6,9-13H,7-8H2,1-2H3,(H,30,31)(H,24,26,28);6-12H,1-5H3;5-8,11-12H,4,9-10H2,1-3H3;5-8,10H,4,9,14H2,1-3H3;5-9H,4,14H2,1-3H3;3-6H,1-2H3;2-3H2,1H3;1H;8*1H4/b;;;;;10-9-;;;;;;;;;;;.

What are the key properties of 2,4-dichloro-5-fluoropyrimidine;ethyl 3-amino-4-methyl-4-pyridin-2-ylpentanoate;ethyl (Z)-3-amino-4-methyl-4-pyridin-2-ylpent-2-enoate;ethyl 2-bromoacetate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4-methyl-4-pyridin-2-ylpentanoate;ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate;3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoic acid;methane;7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-2-pyridin-2-ylpropanenitrile?

2,4-dichloro-5-fluoropyrimidine;ethyl 3-amino-4-methyl-4-pyridin-2-ylpentanoate;ethyl (Z)-3-amino-4-methyl-4-pyridin-2-ylpent-2-enoate;ethyl 2-bromoacetate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4-methyl-4-pyridin-2-ylpentanoate;ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate;3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoic acid;methane;7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-2-pyridin-2-ylpropanenitrile has a molecular weight of 2867.38 g/mol, XLogP of 27.89, 39 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-5-fluoropyrimidine;ethyl 3-amino-4-methyl-4-pyridin-2-ylpentanoate;ethyl (Z)-3-amino-4-methyl-4-pyridin-2-ylpent-2-enoate;ethyl 2-bromoacetate;ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-4-methyl-4-pyridin-2-ylpentanoate;ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate;3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoic acid;methane;7-(4-methylphenyl)sulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidine;2-methyl-2-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 157182522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).