(1E,3Z)-buta-1,3-diene-1,2,4-triamine;N-(4-chloro-6-methylpyrimidin-2-yl)-1H-isoindol-5-amine;2,4-dichloro-6-methylpyrimidine;6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indole-2-carboxylic acid;1-[6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate

C93H88BCl3N26O7 — CID 157223749

About (1E,3Z)-buta-1,3-diene-1,2,4-triamine;N-(4-chloro-6-methylpyrimidin-2-yl)-1H-isoindol-5-amine;2,4-dichloro-6-methylpyrimidine;6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indole-2-carboxylic acid;1-[6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate

(1E,3Z)-buta-1,3-diene-1,2,4-triamine;N-(4-chloro-6-methylpyrimidin-2-yl)-1H-isoindol-5-amine;2,4-dichloro-6-methylpyrimidine;6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indole-2-carboxylic acid;1-[6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate (PubChem CID 157223749) has the molecular formula C93H88BCl3N26O7 and a molecular weight of 1799.07 g/mol. Its IUPAC name is (1E,3Z)-buta-1,3-diene-1,2,4-triamine;N-(4-chloro-6-methylpyrimidin-2-yl)-1H-isoindol-5-amine;2,4-dichloro-6-methylpyrimidine;6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indole-2-carboxylic acid;1-[6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: (1E,3Z)-buta-1,3-diene-1,2,4-triamine;N-(4-chloro-6-methylpyrimidin-2-yl)-1H-isoindol-5-amine;2,4-dichloro-6-methylpyrimidine;6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indole-2-carboxylic acid;1-[6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate
• PubChem CID: 157223749
• Molecular Formula: C93H88BCl3N26O7
• Molecular Weight: 1799.07 g/mol
• Exact Mass: 1796.65
• IUPAC Name: (1E,3Z)-buta-1,3-diene-1,2,4-triamine;N-(4-chloro-6-methylpyrimidin-2-yl)-1H-isoindol-5-amine;2,4-dichloro-6-methylpyrimidine;6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indole-2-carboxylic acid;1-[6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate
• SMILES: COC(=O)c1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1.Cc1cc(-c2ccc3cc(C(=O)Cc4ccnnc4)[nH]c3c2)nc(Nc2ccc3[nH]ncc3c2)n1.Cc1cc(-c2ccc3cc(C(=O)O)[nH]c3c2)nc(Nc2ccc3[nH]ncc3c2)n1.Cc1cc(Cl)nc(Cl)n1.Cc1cc(Cl)nc(Nc2ccc3c(c2)C=NC3)n1.N/C=C\C(N)=C/N.Nc1ccc2c(c1)C=NC2
• InChI: InChI=1S/C26H20N8O.C21H16N6O2.C16H20BNO4.C13H11ClN4.C8H8N2.C5H4Cl2N2.C4H9N3/c1-15-8-22(33-26(30-15)31-20-4-5-21-19(10-20)14-29-34-21)17-2-3-18-12-24(32-23(18)11-17)25(35)9-16-6-7-27-28-13-16;1-11-6-17(12-2-3-13-9-19(20(28)29)25-18(13)8-12)26-21(23-11)24-15-4-5-16-14(7-15)10-22-27-16;1-15(2)16(3,4)22-17(21-15)11-7-6-10-8-13(14(19)20-5)18-12(10)9-11;1-8-4-12(14)18-13(16-8)17-11-3-2-9-6-15-7-10(9)5-11;9-8-2-1-6-4-10-5-7(6)3-8;1-3-2-4(6)9-5(7)8-3;5-2-1-4(7)3-6/h2-8,10-14,32H,9H2,1H3,(H,29,34)(H,30,31,33);2-10,25H,1H3,(H,22,27)(H,28,29)(H,23,24,26);6-9,18H,1-5H3;2-5,7H,6H2,1H3,(H,16,17,18);1-3,5H,4,9H2;2H,1H3;1-3H,5-7H2/b;;;;;;2-1-,4-3+
• InChIKey: ATHKTQLDULWCGQ-LGTHHODZSA-N
• XLogP: 16.90
• TPSA: 497.65 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1799.07
LogP ≤ 5	16.90
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-buta-1,3-diene-1,2,4-triamine;N-(4-chloro-6-methylpyrimidin-2-yl)-1H-isoindol-5-amine;2,4-dichloro-6-methylpyrimidine;6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indole-2-carboxylic acid;1-[6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate?

The IUPAC name of (1E,3Z)-buta-1,3-diene-1,2,4-triamine;N-(4-chloro-6-methylpyrimidin-2-yl)-1H-isoindol-5-amine;2,4-dichloro-6-methylpyrimidine;6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indole-2-carboxylic acid;1-[6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate (CID 157223749) is (1E,3Z)-buta-1,3-diene-1,2,4-triamine;N-(4-chloro-6-methylpyrimidin-2-yl)-1H-isoindol-5-amine;2,4-dichloro-6-methylpyrimidine;6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indole-2-carboxylic acid;1-[6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate.

What is the SMILES notation for (1E,3Z)-buta-1,3-diene-1,2,4-triamine;N-(4-chloro-6-methylpyrimidin-2-yl)-1H-isoindol-5-amine;2,4-dichloro-6-methylpyrimidine;6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indole-2-carboxylic acid;1-[6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate?

The canonical SMILES for (1E,3Z)-buta-1,3-diene-1,2,4-triamine;N-(4-chloro-6-methylpyrimidin-2-yl)-1H-isoindol-5-amine;2,4-dichloro-6-methylpyrimidine;6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indole-2-carboxylic acid;1-[6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate is COC(=O)c1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1.Cc1cc(-c2ccc3cc(C(=O)Cc4ccnnc4)[nH]c3c2)nc(Nc2ccc3[nH]ncc3c2)n1.Cc1cc(-c2ccc3cc(C(=O)O)[nH]c3c2)nc(Nc2ccc3[nH]ncc3c2)n1.Cc1cc(Cl)nc(Cl)n1.Cc1cc(Cl)nc(Nc2ccc3c(c2)C=NC3)n1.N/C=C\C(N)=C/N.Nc1ccc2c(c1)C=NC2.

What is the InChIKey of (1E,3Z)-buta-1,3-diene-1,2,4-triamine;N-(4-chloro-6-methylpyrimidin-2-yl)-1H-isoindol-5-amine;2,4-dichloro-6-methylpyrimidine;6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indole-2-carboxylic acid;1-[6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate?

The InChIKey is ATHKTQLDULWCGQ-LGTHHODZSA-N. The full InChI is InChI=1S/C26H20N8O.C21H16N6O2.C16H20BNO4.C13H11ClN4.C8H8N2.C5H4Cl2N2.C4H9N3/c1-15-8-22(33-26(30-15)31-20-4-5-21-19(10-20)14-29-34-21)17-2-3-18-12-24(32-23(18)11-17)25(35)9-16-6-7-27-28-13-16;1-11-6-17(12-2-3-13-9-19(20(28)29)25-18(13)8-12)26-21(23-11)24-15-4-5-16-14(7-15)10-22-27-16;1-15(2)16(3,4)22-17(21-15)11-7-6-10-8-13(14(19)20-5)18-12(10)9-11;1-8-4-12(14)18-13(16-8)17-11-3-2-9-6-15-7-10(9)5-11;9-8-2-1-6-4-10-5-7(6)3-8;1-3-2-4(6)9-5(7)8-3;5-2-1-4(7)3-6/h2-8,10-14,32H,9H2,1H3,(H,29,34)(H,30,31,33);2-10,25H,1H3,(H,22,27)(H,28,29)(H,23,24,26);6-9,18H,1-5H3;2-5,7H,6H2,1H3,(H,16,17,18);1-3,5H,4,9H2;2H,1H3;1-3H,5-7H2/b;;;;;;2-1-,4-3+.

What are the key properties of (1E,3Z)-buta-1,3-diene-1,2,4-triamine;N-(4-chloro-6-methylpyrimidin-2-yl)-1H-isoindol-5-amine;2,4-dichloro-6-methylpyrimidine;6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indole-2-carboxylic acid;1-[6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate?

(1E,3Z)-buta-1,3-diene-1,2,4-triamine;N-(4-chloro-6-methylpyrimidin-2-yl)-1H-isoindol-5-amine;2,4-dichloro-6-methylpyrimidine;6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indole-2-carboxylic acid;1-[6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate has a molecular weight of 1799.07 g/mol, XLogP of 16.90, 15 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3Z)-buta-1,3-diene-1,2,4-triamine;N-(4-chloro-6-methylpyrimidin-2-yl)-1H-isoindol-5-amine;2,4-dichloro-6-methylpyrimidine;6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indole-2-carboxylic acid;1-[6-[2-(1H-indazol-5-ylamino)-6-methylpyrimidin-4-yl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-2-carboxylate is sourced from PubChem (CID 157223749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).