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-ethyl-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-ethyl-2-pyridinyl)benzamide;4-chloropyridin-2-amine;4-ethenylpyridin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-ethylpyridin-2-amine;N-(4-ethyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane

C117H141B2Br2Cl2IN26O10 — CID 162256335

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-ethyl-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-ethyl-2-pyridinyl)benzamide;4-chloropyridin-2-amine;4-ethenylpyridin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-ethylpyridin-2-amine;N-(4-ethyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane

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-ethyl-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-ethyl-2-pyridinyl)benzamide;4-chloropyridin-2-amine;4-ethenylpyridin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-ethylpyridin-2-amine;N-(4-ethyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane (PubChem CID 162256335) has the molecular formula C117H141B2Br2Cl2IN26O10 and a molecular weight of 2450.83 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-ethyl-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-ethyl-2-pyridinyl)benzamide;4-chloropyridin-2-amine;4-ethenylpyridin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-ethylpyridin-2-amine;N-(4-ethyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane.

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-ethyl-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-ethyl-2-pyridinyl)benzamide;4-chloropyridin-2-amine;4-ethenylpyridin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-ethylpyridin-2-amine;N-(4-ethyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane
• PubChem CID: 162256335
• Molecular Formula: C117H141B2Br2Cl2IN26O10
• Molecular Weight: 2450.83 g/mol
• Exact Mass: 2446.83
• 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-ethyl-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-ethyl-2-pyridinyl)benzamide;4-chloropyridin-2-amine;4-ethenylpyridin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-ethylpyridin-2-amine;N-(4-ethyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane
• SMILES: C.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccnc(N)c1.CCc1ccnc(N)c1.CCc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.CCc1ccnc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.CCc1ccnc(NC(=O)c2ccc(Br)cc2)c1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1)C1CC1.Nc1cc(Cl)ccn1.O=C(Cl)c1ccc(Br)cc1
• InChI: InChI=1S/C31H35N9O2.C20H25BN2O3.C17H22IN7O.C14H13BrN2O.C8H15BO2.C7H4BrClO.C7H10N2.C7H8N2.C5H5ClN2.CH4/c1-3-20-12-14-33-25(17-20)36-31(42)22-8-6-21(7-9-22)28-27-29(32)34-19-35-30(27)40(37-28)24-13-16-39(18-24)26(41)5-4-15-38(2)23-10-11-23;1-6-14-11-12-22-17(13-14)23-18(24)15-7-9-16(10-8-15)21-25-19(2,3)20(4,5)26-21;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;1-2-10-7-8-16-13(9-10)17-14(18)11-3-5-12(15)6-4-11;1-6-9-10-7(2,3)8(4,5)11-9;8-6-3-1-5(2-4-6)7(9)10;2*1-2-6-3-4-9-7(8)5-6;6-4-1-2-8-5(7)3-4;/h4-9,12,14,17,19,23-24H,3,10-11,13,15-16,18H2,1-2H3,(H2,32,34,35)(H,33,36,42);7-13H,6H2,1-5H3,(H,22,23,24);2-3,10-12H,4-9H2,1H3,(H2,19,20,21);3-9H,2H2,1H3,(H,16,17,18);6H,1H2,2-5H3;1-4H;3-5H,2H2,1H3,(H2,8,9);2-5H,1H2,(H2,8,9);1-3H,(H2,7,8);1H4/b5-4+;;3-2+;;;;;;;/t24-;;12-;;;;;;;/m1.1......./s1
• InChIKey: ZYQJLTMWIUFOGR-DYYUYNTBSA-N
• XLogP: 21.12
• TPSA: 483.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2450.83
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

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-ethyl-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-ethyl-2-pyridinyl)benzamide;4-chloropyridin-2-amine;4-ethenylpyridin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-ethylpyridin-2-amine;N-(4-ethyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane?

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-ethyl-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-ethyl-2-pyridinyl)benzamide;4-chloropyridin-2-amine;4-ethenylpyridin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-ethylpyridin-2-amine;N-(4-ethyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane (CID 162256335) 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-ethyl-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-ethyl-2-pyridinyl)benzamide;4-chloropyridin-2-amine;4-ethenylpyridin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-ethylpyridin-2-amine;N-(4-ethyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane.

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-ethyl-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-ethyl-2-pyridinyl)benzamide;4-chloropyridin-2-amine;4-ethenylpyridin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-ethylpyridin-2-amine;N-(4-ethyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane?

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-ethyl-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-ethyl-2-pyridinyl)benzamide;4-chloropyridin-2-amine;4-ethenylpyridin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-ethylpyridin-2-amine;N-(4-ethyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane is C.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccnc(N)c1.CCc1ccnc(N)c1.CCc1ccnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)c1.CCc1ccnc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.CCc1ccnc(NC(=O)c2ccc(Br)cc2)c1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(I)c3c(N)ncnc32)C1)C1CC1.Nc1cc(Cl)ccn1.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-ethyl-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-ethyl-2-pyridinyl)benzamide;4-chloropyridin-2-amine;4-ethenylpyridin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-ethylpyridin-2-amine;N-(4-ethyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane?

The InChIKey is ZYQJLTMWIUFOGR-DYYUYNTBSA-N. The full InChI is InChI=1S/C31H35N9O2.C20H25BN2O3.C17H22IN7O.C14H13BrN2O.C8H15BO2.C7H4BrClO.C7H10N2.C7H8N2.C5H5ClN2.CH4/c1-3-20-12-14-33-25(17-20)36-31(42)22-8-6-21(7-9-22)28-27-29(32)34-19-35-30(27)40(37-28)24-13-16-39(18-24)26(41)5-4-15-38(2)23-10-11-23;1-6-14-11-12-22-17(13-14)23-18(24)15-7-9-16(10-8-15)21-25-19(2,3)20(4,5)26-21;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;1-2-10-7-8-16-13(9-10)17-14(18)11-3-5-12(15)6-4-11;1-6-9-10-7(2,3)8(4,5)11-9;8-6-3-1-5(2-4-6)7(9)10;2*1-2-6-3-4-9-7(8)5-6;6-4-1-2-8-5(7)3-4;/h4-9,12,14,17,19,23-24H,3,10-11,13,15-16,18H2,1-2H3,(H2,32,34,35)(H,33,36,42);7-13H,6H2,1-5H3,(H,22,23,24);2-3,10-12H,4-9H2,1H3,(H2,19,20,21);3-9H,2H2,1H3,(H,16,17,18);6H,1H2,2-5H3;1-4H;3-5H,2H2,1H3,(H2,8,9);2-5H,1H2,(H2,8,9);1-3H,(H2,7,8);1H4/b5-4+;;3-2+;;;;;;;/t24-;;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-ethyl-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-ethyl-2-pyridinyl)benzamide;4-chloropyridin-2-amine;4-ethenylpyridin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-ethylpyridin-2-amine;N-(4-ethyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane?

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-ethyl-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-ethyl-2-pyridinyl)benzamide;4-chloropyridin-2-amine;4-ethenylpyridin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-ethylpyridin-2-amine;N-(4-ethyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane has a molecular weight of 2450.83 g/mol, XLogP of 21.12, 25 rotatable bonds, 8 hydrogen bond donors, and 31 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-ethyl-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-ethyl-2-pyridinyl)benzamide;4-chloropyridin-2-amine;4-ethenylpyridin-2-amine;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4-ethylpyridin-2-amine;N-(4-ethyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane is sourced from PubChem (CID 162256335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).