tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrrol-3-yl)pyrimidin-2-amine

C105H128BClN36O12 — CID 167706890

About tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrrol-3-yl)pyrimidin-2-amine

tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrrol-3-yl)pyrimidin-2-amine (PubChem CID 167706890) has the molecular formula C105H128BClN36O12 and a molecular weight of 2132.68 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrrol-3-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrrol-3-yl)pyrimidin-2-amine
• PubChem CID: 167706890
• Molecular Formula: C105H128BClN36O12
• Molecular Weight: 2132.68 g/mol
• Exact Mass: 2131.03
• IUPAC Name: tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrrol-3-yl)pyrimidin-2-amine
• SMILES: CC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.Cn1cc(Nc2nccc(-c3cc[nH]c3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn(C(=O)OC(C)(C)C)c3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CN(C(=O)OC(C)(C)C)C4)c3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CNC4)c3)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1.O=C(O)C1CC1.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C22H26N8O2.C17H18N8.C17H20N6O2.C15H24BNO4.C12H12N6.C10H14N2O2.C8H8ClN5.C4H6O2/c1-21(2,3)32-20(31)29-14-22(15-29,7-8-23)30-10-6-16(12-30)18-5-9-24-19(27-18)26-17-11-25-28(4)13-17;1-24-10-14(8-21-24)22-16-20-6-2-15(23-16)13-3-7-25(9-13)17(4-5-18)11-19-12-17;1-17(2,3)25-16(24)23-8-6-12(10-23)14-5-7-18-15(21-14)20-13-9-19-22(4)11-13;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-18-8-10(7-15-18)16-12-14-5-3-11(17-12)9-2-4-13-6-9;1-10(2,3)14-9(13)12-6-8(7-12)5-11-4;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8;5-4(6)3-1-2-3/h5-6,9-13H,7,14-15H2,1-4H3,(H,24,26,27);2-3,6-10,19H,4,11-12H2,1H3,(H,20,22,23);5-11H,1-4H3,(H,18,20,21);8-10H,1-7H3;2-8,13H,1H3,(H,14,16,17);5H,6-7H2,1-3H3;2-5H,1H3,(H,10,12,13);3H,1-2H2,(H,5,6)
• InChIKey: ZFNDVIIUJKRFDK-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 545.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 20
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2132.68
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrrol-3-yl)pyrimidin-2-amine?

The IUPAC name of tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrrol-3-yl)pyrimidin-2-amine (CID 167706890) is tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrrol-3-yl)pyrimidin-2-amine.

What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrrol-3-yl)pyrimidin-2-amine?

The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrrol-3-yl)pyrimidin-2-amine is CC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.Cn1cc(Nc2nccc(-c3cc[nH]c3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn(C(=O)OC(C)(C)C)c3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CN(C(=O)OC(C)(C)C)C4)c3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CNC4)c3)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1.O=C(O)C1CC1.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrrol-3-yl)pyrimidin-2-amine?

The InChIKey is ZFNDVIIUJKRFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2.C17H18N8.C17H20N6O2.C15H24BNO4.C12H12N6.C10H14N2O2.C8H8ClN5.C4H6O2/c1-21(2,3)32-20(31)29-14-22(15-29,7-8-23)30-10-6-16(12-30)18-5-9-24-19(27-18)26-17-11-25-28(4)13-17;1-24-10-14(8-21-24)22-16-20-6-2-15(23-16)13-3-7-25(9-13)17(4-5-18)11-19-12-17;1-17(2,3)25-16(24)23-8-6-12(10-23)14-5-7-18-15(21-14)20-13-9-19-22(4)11-13;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-18-8-10(7-15-18)16-12-14-5-3-11(17-12)9-2-4-13-6-9;1-10(2,3)14-9(13)12-6-8(7-12)5-11-4;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8;5-4(6)3-1-2-3/h5-6,9-13H,7,14-15H2,1-4H3,(H,24,26,27);2-3,6-10,19H,4,11-12H2,1H3,(H,20,22,23);5-11H,1-4H3,(H,18,20,21);8-10H,1-7H3;2-8,13H,1H3,(H,14,16,17);5H,6-7H2,1-3H3;2-5H,1H3,(H,10,12,13);3H,1-2H2,(H,5,6).

What are the key properties of tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrrol-3-yl)pyrimidin-2-amine?

tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrrol-3-yl)pyrimidin-2-amine has a molecular weight of 2132.68 g/mol, XLogP of 16.77, 20 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidine-1-carboxylate;tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrrol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 167706890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).