tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid

C93H107BClN43O9 — CID 167551607

IUPACtert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid
SMILESCC(C)(C)OC(=O)N1CC(=CC#N)C1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CN(C(=O)C5CC5)C4)n3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CN(C(=O)OC(C)(C)C)C4)n3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CNC4)n3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn[nH]3)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1.O=C(O)C1CC1.OB(O)c1ccn[nH]1
InChIInChI=1S/C21H25N9O2.C20H21N9O.C16H17N9.C11H11N7.C10H14N2O2.C8H8ClN5.C4H6O2.C3H5BN2O2/c1-20(2,3)32-19(31)29-13-21(14-29,7-8-22)30-10-6-17(27-30)16-5-9-23-18(26-16)25-15-11-24-28(4)12-15;1-27-11-15(10-23-27)24-19-22-8-4-16(25-19)17-5-9-29(26-17)20(6-7-21)12-28(13-20)18(30)14-2-3-14;1-24-9-12(8-20-24)21-15-19-6-2-13(22-15)14-3-7-25(23-14)16(4-5-17)10-18-11-16;1-18-7-8(6-14-18)15-11-12-4-2-9(16-11)10-3-5-13-17-10;1-10(2,3)14-9(13)12-6-8(7-12)4-5-11;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8;5-4(6)3-1-2-3;7-4(8)3-1-2-5-6-3/h5-6,9-12H,7,13-14H2,1-4H3,(H,23,25,26);4-5,8-11,14H,2-3,6,12-13H2,1H3,(H,22,24,25);2-3,6-9,18H,4,10-11H2,1H3,(H,19,21,22);2-7H,1H3,(H,13,17)(H,12,15,16);4H,6-7H2,1-3H3;2-5H,1H3,(H,10,12,13);3H,1-2H2,(H,5,6);1-2,7-8H,(H,5,6)
InChIKeyCMBGEIFYFROXRD-UHFFFAOYSA-N
MW2017.44 g/mol
LogP8.59
Rot. Bonds23

About tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid

tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid (PubChem CID 167551607) has the molecular formula C93H107BClN43O9 and a molecular weight of 2017.44 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid
PubChem CID167551607
Molecular FormulaC93H107BClN43O9
Molecular Weight2017.44 g/mol
Exact Mass2015.90
IUPAC Nametert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid
SMILESCC(C)(C)OC(=O)N1CC(=CC#N)C1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CN(C(=O)C5CC5)C4)n3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CN(C(=O)OC(C)(C)C)C4)n3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CNC4)n3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn[nH]3)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1.O=C(O)C1CC1.OB(O)c1ccn[nH]1
InChIInChI=1S/C21H25N9O2.C20H21N9O.C16H17N9.C11H11N7.C10H14N2O2.C8H8ClN5.C4H6O2.C3H5BN2O2/c1-20(2,3)32-19(31)29-13-21(14-29,7-8-22)30-10-6-17(27-30)16-5-9-23-18(26-16)25-15-11-24-28(4)12-15;1-27-11-15(10-23-27)24-19-22-8-4-16(25-19)17-5-9-29(26-17)20(6-7-21)12-28(13-20)18(30)14-2-3-14;1-24-9-12(8-20-24)21-15-19-6-2-13(22-15)14-3-7-25(23-14)16(4-5-17)10-18-11-16;1-18-7-8(6-14-18)15-11-12-4-2-9(16-11)10-3-5-13-17-10;1-10(2,3)14-9(13)12-6-8(7-12)4-5-11;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8;5-4(6)3-1-2-3;7-4(8)3-1-2-5-6-3/h5-6,9-12H,7,13-14H2,1-4H3,(H,23,25,26);4-5,8-11,14H,2-3,6,12-13H2,1H3,(H,22,24,25);2-3,6-9,18H,4,10-11H2,1H3,(H,19,21,22);2-7H,1H3,(H,13,17)(H,12,15,16);4H,6-7H2,1-3H3;2-5H,1H3,(H,10,12,13);3H,1-2H2,(H,5,6);1-2,7-8H,(H,5,6)
InChIKeyCMBGEIFYFROXRD-UHFFFAOYSA-N
XLogP8.59
TPSA653.31 Ų
H-Bond Donors11
H-Bond Acceptors46
Rotatable Bonds23
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002017.44
LogP ≤ 58.59
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid?
The IUPAC name of tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid (CID 167551607) is tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid.
What is the SMILES notation for tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid?
The canonical SMILES for tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid is CC(C)(C)OC(=O)N1CC(=CC#N)C1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CN(C(=O)C5CC5)C4)n3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CN(C(=O)OC(C)(C)C)C4)n3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn(C4(CC#N)CNC4)n3)n2)cn1.Cn1cc(Nc2nccc(-c3ccn[nH]3)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1.O=C(O)C1CC1.OB(O)c1ccn[nH]1.
What is the InChIKey of tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid?
The InChIKey is CMBGEIFYFROXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O2.C20H21N9O.C16H17N9.C11H11N7.C10H14N2O2.C8H8ClN5.C4H6O2.C3H5BN2O2/c1-20(2,3)32-19(31)29-13-21(14-29,7-8-22)30-10-6-17(27-30)16-5-9-23-18(26-16)25-15-11-24-28(4)12-15;1-27-11-15(10-23-27)24-19-22-8-4-16(25-19)17-5-9-29(26-17)20(6-7-21)12-28(13-20)18(30)14-2-3-14;1-24-9-12(8-20-24)21-15-19-6-2-13(22-15)14-3-7-25(23-14)16(4-5-17)10-18-11-16;1-18-7-8(6-14-18)15-11-12-4-2-9(16-11)10-3-5-13-17-10;1-10(2,3)14-9(13)12-6-8(7-12)4-5-11;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8;5-4(6)3-1-2-3;7-4(8)3-1-2-5-6-3/h5-6,9-12H,7,13-14H2,1-4H3,(H,23,25,26);4-5,8-11,14H,2-3,6,12-13H2,1H3,(H,22,24,25);2-3,6-9,18H,4,10-11H2,1H3,(H,19,21,22);2-7H,1H3,(H,13,17)(H,12,15,16);4H,6-7H2,1-3H3;2-5H,1H3,(H,10,12,13);3H,1-2H2,(H,5,6);1-2,7-8H,(H,5,6).
What are the key properties of tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid?
tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid has a molecular weight of 2017.44 g/mol, XLogP of 8.59, 23 rotatable bonds, 11 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[1-(cyclopropanecarbonyl)-3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;cyclopropanecarboxylic acid;2-[3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-(1-methylpyrazol-4-yl)-4-(1H-pyrazol-5-yl)pyrimidin-2-amine;1H-pyrazol-5-ylboronic acid is sourced from PubChem (CID 167551607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).