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-(4-propyl-2-pyridinyl)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;4-bromobenzoyl chloride;4-bromo-N-(4-propyl-2-pyridinyl)benzamide;4-propylpyridin-2-amine;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C100H117BBr2ClIN22O8 — CID 158246751

About 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-(4-propyl-2-pyridinyl)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;4-bromobenzoyl chloride;4-bromo-N-(4-propyl-2-pyridinyl)benzamide;4-propylpyridin-2-amine;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

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-(4-propyl-2-pyridinyl)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;4-bromobenzoyl chloride;4-bromo-N-(4-propyl-2-pyridinyl)benzamide;4-propylpyridin-2-amine;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 158246751) has the molecular formula C100H117BBr2ClIN22O8 and a molecular weight of 2088.16 g/mol. Its IUPAC name is 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-(4-propyl-2-pyridinyl)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;4-bromobenzoyl chloride;4-bromo-N-(4-propyl-2-pyridinyl)benzamide;4-propylpyridin-2-amine;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

• Compound Name: 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-(4-propyl-2-pyridinyl)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;4-bromobenzoyl chloride;4-bromo-N-(4-propyl-2-pyridinyl)benzamide;4-propylpyridin-2-amine;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• PubChem CID: 158246751
• Molecular Formula: C100H117BBr2ClIN22O8
• Molecular Weight: 2088.16 g/mol
• Exact Mass: 2084.66
• IUPAC Name: 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-(4-propyl-2-pyridinyl)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;4-bromobenzoyl chloride;4-bromo-N-(4-propyl-2-pyridinyl)benzamide;4-propylpyridin-2-amine;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
• SMILES: CCCc1ccnc(N)c1.CCCc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.CCCc1ccnc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.CCCc1ccnc(NC(=O)c2ccc(Br)cc2)c1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1)C1CC1.O=C(Cl)c1ccc(Br)cc1
• InChI: InChI=1S/C32H37N9O2.C21H27BN2O3.C17H22IN7O.C15H15BrN2O.C8H12N2.C7H4BrClO/c1-3-5-21-13-15-34-26(18-21)37-32(43)23-9-7-22(8-10-23)29-28-30(33)35-20-36-31(28)41(38-29)25-14-17-40(19-25)27(42)6-4-16-39(2)24-11-12-24;1-6-7-15-12-13-23-18(14-15)24-19(25)16-8-10-17(11-9-16)22-26-20(2,3)21(4,5)27-22;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;1-2-3-11-8-9-17-14(10-11)18-15(19)12-4-6-13(16)7-5-12;1-2-3-7-4-5-10-8(9)6-7;8-6-3-1-5(2-4-6)7(9)10/h4,6-10,13,15,18,20,24-25H,3,5,11-12,14,16-17,19H2,1-2H3,(H2,33,35,36)(H,34,37,43);8-14H,6-7H2,1-5H3,(H,23,24,25);2-3,10-12H,4-9H2,1H3,(H2,19,20,21);4-10H,2-3H2,1H3,(H,17,18,19);4-6H,2-3H2,1H3,(H2,9,10);1-4H/b6-4+;;3-2+;;;/t25-;;12-;;;/m1.1.../s1
• InChIKey: GGFCELGRGOVCDU-VDJRTRPISA-N
• XLogP: 17.61
• TPSA: 386.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2088.16
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 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-(4-propyl-2-pyridinyl)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;4-bromobenzoyl chloride;4-bromo-N-(4-propyl-2-pyridinyl)benzamide;4-propylpyridin-2-amine;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The IUPAC name of 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-(4-propyl-2-pyridinyl)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;4-bromobenzoyl chloride;4-bromo-N-(4-propyl-2-pyridinyl)benzamide;4-propylpyridin-2-amine;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 158246751) is 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-(4-propyl-2-pyridinyl)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;4-bromobenzoyl chloride;4-bromo-N-(4-propyl-2-pyridinyl)benzamide;4-propylpyridin-2-amine;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

What is the SMILES notation for 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-(4-propyl-2-pyridinyl)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;4-bromobenzoyl chloride;4-bromo-N-(4-propyl-2-pyridinyl)benzamide;4-propylpyridin-2-amine;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The canonical SMILES for 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-(4-propyl-2-pyridinyl)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;4-bromobenzoyl chloride;4-bromo-N-(4-propyl-2-pyridinyl)benzamide;4-propylpyridin-2-amine;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CCCc1ccnc(N)c1.CCCc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.CCCc1ccnc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.CCCc1ccnc(NC(=O)c2ccc(Br)cc2)c1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1)C1CC1.O=C(Cl)c1ccc(Br)cc1.

What is the InChIKey of 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-(4-propyl-2-pyridinyl)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;4-bromobenzoyl chloride;4-bromo-N-(4-propyl-2-pyridinyl)benzamide;4-propylpyridin-2-amine;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

The InChIKey is GGFCELGRGOVCDU-VDJRTRPISA-N. The full InChI is InChI=1S/C32H37N9O2.C21H27BN2O3.C17H22IN7O.C15H15BrN2O.C8H12N2.C7H4BrClO/c1-3-5-21-13-15-34-26(18-21)37-32(43)23-9-7-22(8-10-23)29-28-30(33)35-20-36-31(28)41(38-29)25-14-17-40(19-25)27(42)6-4-16-39(2)24-11-12-24;1-6-7-15-12-13-23-18(14-15)24-19(25)16-8-10-17(11-9-16)22-26-20(2,3)21(4,5)27-22;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;1-2-3-11-8-9-17-14(10-11)18-15(19)12-4-6-13(16)7-5-12;1-2-3-7-4-5-10-8(9)6-7;8-6-3-1-5(2-4-6)7(9)10/h4,6-10,13,15,18,20,24-25H,3,5,11-12,14,16-17,19H2,1-2H3,(H2,33,35,36)(H,34,37,43);8-14H,6-7H2,1-5H3,(H,23,24,25);2-3,10-12H,4-9H2,1H3,(H2,19,20,21);4-10H,2-3H2,1H3,(H,17,18,19);4-6H,2-3H2,1H3,(H2,9,10);1-4H/b6-4+;;3-2+;;;/t25-;;12-;;;/m1.1.../s1.

What are the key properties of 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-(4-propyl-2-pyridinyl)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;4-bromobenzoyl chloride;4-bromo-N-(4-propyl-2-pyridinyl)benzamide;4-propylpyridin-2-amine;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?

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-(4-propyl-2-pyridinyl)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;4-bromobenzoyl chloride;4-bromo-N-(4-propyl-2-pyridinyl)benzamide;4-propylpyridin-2-amine;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 2088.16 g/mol, XLogP of 17.61, 27 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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-(4-propyl-2-pyridinyl)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;4-bromobenzoyl chloride;4-bromo-N-(4-propyl-2-pyridinyl)benzamide;4-propylpyridin-2-amine;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 158246751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).