4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 4-(2-chloropyrimidin-4-yl)pyrazole-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2,4-dichloropyrimidine;ethyl acetate;1-methylpyrazol-4-amine;1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-4-yl)pyrimidin-2-amine;propanoic acid

C110H144BCl3IN43O15 — CID 167629637

About 4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 4-(2-chloropyrimidin-4-yl)pyrazole-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2,4-dichloropyrimidine;ethyl acetate;1-methylpyrazol-4-amine;1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-4-yl)pyrimidin-2-amine;propanoic acid

4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 4-(2-chloropyrimidin-4-yl)pyrazole-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2,4-dichloropyrimidine;ethyl acetate;1-methylpyrazol-4-amine;1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-4-yl)pyrimidin-2-amine;propanoic acid (PubChem CID 167629637) has the molecular formula C110H144BCl3IN43O15 and a molecular weight of 2552.72 g/mol. Its IUPAC name is 4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 4-(2-chloropyrimidin-4-yl)pyrazole-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2,4-dichloropyrimidine;ethyl acetate;1-methylpyrazol-4-amine;1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-4-yl)pyrimidin-2-amine;propanoic acid.

Molecular Properties

• Compound Name: 4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 4-(2-chloropyrimidin-4-yl)pyrazole-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2,4-dichloropyrimidine;ethyl acetate;1-methylpyrazol-4-amine;1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-4-yl)pyrimidin-2-amine;propanoic acid
• PubChem CID: 167629637
• Molecular Formula: C110H144BCl3IN43O15
• Molecular Weight: 2552.72 g/mol
• Exact Mass: 2550.00
• IUPAC Name: 4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 4-(2-chloropyrimidin-4-yl)pyrazole-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2,4-dichloropyrimidine;ethyl acetate;1-methylpyrazol-4-amine;1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-4-yl)pyrimidin-2-amine;propanoic acid
• SMILES: CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)n1cc(-c2ccnc(Cl)n2)cn1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCC(=O)N1CC(n2cc(-c3ccnc(Nc4cnn(C)c4)n3)cn2)C1.CCC(=O)O.CCOC(C)=O.Clc1ccnc(Cl)n1.Cn1cc(N)cn1.Cn1cc(Nc2nccc(-c3cn[nH]c3)n2)cn1.Cn1cc(Nc2nccc(-c3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)n2)cn1.Cn1cc(Nc2nccc(-c3cnn(C4CNC4)c3)n2)cn1
• InChI: InChI=1S/C19H24N8O2.C17H20N8O.C14H23BN2O4.C14H16N8.C12H13ClN4O2.C11H11N7.C8H14INO2.C4H2Cl2N2.C4H7N3.C4H8O2.C3H6O2/c1-19(2,3)29-18(28)26-11-15(12-26)27-9-13(7-22-27)16-5-6-20-17(24-16)23-14-8-21-25(4)10-14;1-3-16(26)24-10-14(11-24)25-8-12(6-20-25)15-4-5-18-17(22-15)21-13-7-19-23(2)9-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-21-9-11(5-17-21)19-14-16-3-2-13(20-14)10-4-18-22(8-10)12-6-15-7-12;1-12(2,3)19-11(18)17-7-8(6-15-17)9-4-5-14-10(13)16-9;1-18-7-9(6-15-18)16-11-12-3-2-10(17-11)8-4-13-14-5-8;1-8(2,3)12-7(11)10-4-6(9)5-10;5-3-1-2-7-4(6)8-3;1-7-3-4(5)2-6-7;1-3-6-4(2)5;1-2-3(4)5/h5-10,15H,11-12H2,1-4H3,(H,20,23,24);4-9,14H,3,10-11H2,1-2H3,(H,18,21,22);8-9H,1-7H3;2-5,8-9,12,15H,6-7H2,1H3,(H,16,19,20);4-7H,1-3H3;2-7H,1H3,(H,13,14)(H,12,16,17);6H,4-5H2,1-3H3;1-2H;2-3H,5H2,1H3;3H2,1-2H3;2H2,1H3,(H,4,5)
• InChIKey: NPKCGYXNDGZEOD-UHFFFAOYSA-N
• XLogP: 16.14
• TPSA: 661.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 53
• Rotatable Bonds: 20
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2552.72
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	53

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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 4-(2-chloropyrimidin-4-yl)pyrazole-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2,4-dichloropyrimidine;ethyl acetate;1-methylpyrazol-4-amine;1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-4-yl)pyrimidin-2-amine;propanoic acid?

The IUPAC name of 4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 4-(2-chloropyrimidin-4-yl)pyrazole-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2,4-dichloropyrimidine;ethyl acetate;1-methylpyrazol-4-amine;1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-4-yl)pyrimidin-2-amine;propanoic acid (CID 167629637) is 4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 4-(2-chloropyrimidin-4-yl)pyrazole-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2,4-dichloropyrimidine;ethyl acetate;1-methylpyrazol-4-amine;1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-4-yl)pyrimidin-2-amine;propanoic acid.

What is the SMILES notation for 4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 4-(2-chloropyrimidin-4-yl)pyrazole-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2,4-dichloropyrimidine;ethyl acetate;1-methylpyrazol-4-amine;1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-4-yl)pyrimidin-2-amine;propanoic acid?

The canonical SMILES for 4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 4-(2-chloropyrimidin-4-yl)pyrazole-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2,4-dichloropyrimidine;ethyl acetate;1-methylpyrazol-4-amine;1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-4-yl)pyrimidin-2-amine;propanoic acid is CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)n1cc(-c2ccnc(Cl)n2)cn1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CCC(=O)N1CC(n2cc(-c3ccnc(Nc4cnn(C)c4)n3)cn2)C1.CCC(=O)O.CCOC(C)=O.Clc1ccnc(Cl)n1.Cn1cc(N)cn1.Cn1cc(Nc2nccc(-c3cn[nH]c3)n2)cn1.Cn1cc(Nc2nccc(-c3cnn(C4CN(C(=O)OC(C)(C)C)C4)c3)n2)cn1.Cn1cc(Nc2nccc(-c3cnn(C4CNC4)c3)n2)cn1.

What is the InChIKey of 4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 4-(2-chloropyrimidin-4-yl)pyrazole-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2,4-dichloropyrimidine;ethyl acetate;1-methylpyrazol-4-amine;1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-4-yl)pyrimidin-2-amine;propanoic acid?

The InChIKey is NPKCGYXNDGZEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O2.C17H20N8O.C14H23BN2O4.C14H16N8.C12H13ClN4O2.C11H11N7.C8H14INO2.C4H2Cl2N2.C4H7N3.C4H8O2.C3H6O2/c1-19(2,3)29-18(28)26-11-15(12-26)27-9-13(7-22-27)16-5-6-20-17(24-16)23-14-8-21-25(4)10-14;1-3-16(26)24-10-14(11-24)25-8-12(6-20-25)15-4-5-18-17(22-15)21-13-7-19-23(2)9-13;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-21-9-11(5-17-21)19-14-16-3-2-13(20-14)10-4-18-22(8-10)12-6-15-7-12;1-12(2,3)19-11(18)17-7-8(6-15-17)9-4-5-14-10(13)16-9;1-18-7-9(6-15-18)16-11-12-3-2-10(17-11)8-4-13-14-5-8;1-8(2,3)12-7(11)10-4-6(9)5-10;5-3-1-2-7-4(6)8-3;1-7-3-4(5)2-6-7;1-3-6-4(2)5;1-2-3(4)5/h5-10,15H,11-12H2,1-4H3,(H,20,23,24);4-9,14H,3,10-11H2,1-2H3,(H,18,21,22);8-9H,1-7H3;2-5,8-9,12,15H,6-7H2,1H3,(H,16,19,20);4-7H,1-3H3;2-7H,1H3,(H,13,14)(H,12,16,17);6H,4-5H2,1-3H3;1-2H;2-3H,5H2,1H3;3H2,1-2H3;2H2,1H3,(H,4,5).

What are the key properties of 4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 4-(2-chloropyrimidin-4-yl)pyrazole-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2,4-dichloropyrimidine;ethyl acetate;1-methylpyrazol-4-amine;1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-4-yl)pyrimidin-2-amine;propanoic acid?

4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 4-(2-chloropyrimidin-4-yl)pyrazole-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2,4-dichloropyrimidine;ethyl acetate;1-methylpyrazol-4-amine;1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-4-yl)pyrimidin-2-amine;propanoic acid has a molecular weight of 2552.72 g/mol, XLogP of 16.14, 20 rotatable bonds, 8 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(azetidin-3-yl)pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 4-(2-chloropyrimidin-4-yl)pyrazole-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;tert-butyl 3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;2,4-dichloropyrimidine;ethyl acetate;1-methylpyrazol-4-amine;1-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-4-yl)pyrimidin-2-amine;propanoic acid is sourced from PubChem (CID 167629637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).