sodium;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide;(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;5-cyclopropyl-1,3-thiazol-2-amine;methyl 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide

C116H139BIN32NaO14S2 — CID 157168039

About sodium;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide;(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;5-cyclopropyl-1,3-thiazol-2-amine;methyl 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide

sodium;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide;(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;5-cyclopropyl-1,3-thiazol-2-amine;methyl 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide (PubChem CID 157168039) has the molecular formula C116H139BIN32NaO14S2 and a molecular weight of 2430.44 g/mol. Its IUPAC name is sodium;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide;(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;5-cyclopropyl-1,3-thiazol-2-amine;methyl 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide.

Molecular Properties

• Compound Name: sodium;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide;(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;5-cyclopropyl-1,3-thiazol-2-amine;methyl 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide
• PubChem CID: 157168039
• Molecular Formula: C116H139BIN32NaO14S2
• Molecular Weight: 2430.44 g/mol
• Exact Mass: 2428.96
• IUPAC Name: sodium;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide;(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;5-cyclopropyl-1,3-thiazol-2-amine;methyl 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide
• SMILES: CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4ncc(C5CC5)s4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)O)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1)C1CC1.COC(=O)c1ccc(-c2nn([C@@H]3CCN(C(=O)/C=C/CN(C)C4CC4)C3)c3ncnc(N)c23)cc1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Nc1ncc(C2CC2)s1.[Na+].[OH-]
• InChI: InChI=1S/C30H33N9O2S.C25H29N7O3.C24H27N7O3.C17H22IN7O.C14H19BO4.C6H8N2S.Na.H2O/c1-37(21-10-11-21)13-2-3-24(40)38-14-12-22(16-38)39-28-25(27(31)33-17-34-28)26(36-39)19-6-8-20(9-7-19)29(41)35-30-32-15-23(42-30)18-4-5-18;1-30(18-9-10-18)12-3-4-20(33)31-13-11-19(14-31)32-24-21(23(26)27-15-28-24)22(29-32)16-5-7-17(8-6-16)25(34)35-2;1-29(17-8-9-17)11-2-3-19(32)30-12-10-18(13-30)31-23-20(22(25)26-14-27-23)21(28-31)15-4-6-16(7-5-15)24(33)34;1-23(11-4-5-11)7-2-3-13(26)24-8-6-12(9-24)25-17-14(15(18)22-25)16(19)20-10-21-17;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5;7-6-8-3-5(9-6)4-1-2-4;;/h2-3,6-9,15,17-18,21-22H,4-5,10-14,16H2,1H3,(H2,31,33,34)(H,32,35,41);3-8,15,18-19H,9-14H2,1-2H3,(H2,26,27,28);2-7,14,17-18H,8-13H2,1H3,(H,33,34)(H2,25,26,27);2-3,10-12H,4-9H2,1H3,(H2,19,20,21);6-9H,1-5H3;3-4H,1-2H2,(H2,7,8);;1H2/q;;;;;;+1;/p-1/b3-2+;4-3+;2*3-2+;;;;/t22-;19-;18-;12-;;;;/m1111..../s1
• InChIKey: ANDJYZOURGIDKS-ZOMPSQBBSA-M
• XLogP: 10.21
• TPSA: 591.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2430.44
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide;(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;5-cyclopropyl-1,3-thiazol-2-amine;methyl 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide?

The IUPAC name of sodium;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide;(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;5-cyclopropyl-1,3-thiazol-2-amine;methyl 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide (CID 157168039) is sodium;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide;(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;5-cyclopropyl-1,3-thiazol-2-amine;methyl 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide.

What is the SMILES notation for sodium;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide;(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;5-cyclopropyl-1,3-thiazol-2-amine;methyl 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide?

The canonical SMILES for sodium;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide;(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;5-cyclopropyl-1,3-thiazol-2-amine;methyl 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide is CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4ncc(C5CC5)s4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)O)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1)C1CC1.COC(=O)c1ccc(-c2nn([C@@H]3CCN(C(=O)/C=C/CN(C)C4CC4)C3)c3ncnc(N)c23)cc1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Nc1ncc(C2CC2)s1.[Na+].[OH-].

What is the InChIKey of sodium;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide;(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;5-cyclopropyl-1,3-thiazol-2-amine;methyl 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide?

The InChIKey is ANDJYZOURGIDKS-ZOMPSQBBSA-M. The full InChI is InChI=1S/C30H33N9O2S.C25H29N7O3.C24H27N7O3.C17H22IN7O.C14H19BO4.C6H8N2S.Na.H2O/c1-37(21-10-11-21)13-2-3-24(40)38-14-12-22(16-38)39-28-25(27(31)33-17-34-28)26(36-39)19-6-8-20(9-7-19)29(41)35-30-32-15-23(42-30)18-4-5-18;1-30(18-9-10-18)12-3-4-20(33)31-13-11-19(14-31)32-24-21(23(26)27-15-28-24)22(29-32)16-5-7-17(8-6-16)25(34)35-2;1-29(17-8-9-17)11-2-3-19(32)30-12-10-18(13-30)31-23-20(22(25)26-14-27-23)21(28-31)15-4-6-16(7-5-15)24(33)34;1-23(11-4-5-11)7-2-3-13(26)24-8-6-12(9-24)25-17-14(15(18)22-25)16(19)20-10-21-17;1-13(2)14(3,4)19-15(18-13)11-8-6-10(7-9-11)12(16)17-5;7-6-8-3-5(9-6)4-1-2-4;;/h2-3,6-9,15,17-18,21-22H,4-5,10-14,16H2,1H3,(H2,31,33,34)(H,32,35,41);3-8,15,18-19H,9-14H2,1-2H3,(H2,26,27,28);2-7,14,17-18H,8-13H2,1H3,(H,33,34)(H2,25,26,27);2-3,10-12H,4-9H2,1H3,(H2,19,20,21);6-9H,1-5H3;3-4H,1-2H2,(H2,7,8);;1H2/q;;;;;;+1;/p-1/b3-2+;4-3+;2*3-2+;;;;/t22-;19-;18-;12-;;;;/m1111..../s1.

What are the key properties of sodium;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide;(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;5-cyclopropyl-1,3-thiazol-2-amine;methyl 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide?

sodium;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide;(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;5-cyclopropyl-1,3-thiazol-2-amine;methyl 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide has a molecular weight of 2430.44 g/mol, XLogP of 10.21, 31 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-cyclopropyl-1,3-thiazol-2-yl)benzamide;(E)-1-[(3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;5-cyclopropyl-1,3-thiazol-2-amine;methyl 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoate;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide is sourced from PubChem (CID 157168039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).