1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid

C86H87BIN27O11S2 — CID 158655913

IUPAC1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid
SMILESCOC(=O)c1cn(CCCCc2cc3c(I)c(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1.NCc1ccccn1.O=C(NCc1ccccn1)c1cn(CCCCc2cc3c(nn2)CC(C2CC2)=C3c2cncnc2)nn1.O=C(O)c1cn(CCCCc2cc3c(-c4cncnc4)c(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1.OB(O)c1cncnc1
InChIInChI=1S/C27H27N9O.C26H24N8O4S.C23H23IN6O4S.C6H8N2.C4H5BN2O2/c37-27(31-15-21-6-1-3-9-30-21)25-16-36(35-34-25)10-4-2-5-20-11-23-24(33-32-20)12-22(18-7-8-18)26(23)19-13-28-17-29-14-19;35-26(36)22-15-33(32-30-22)11-5-4-6-19-12-21-23(18-13-27-16-28-14-18)24(17-9-10-17)34(25(21)31-29-19)39(37,38)20-7-2-1-3-8-20;1-34-23(31)19-14-29(28-26-19)12-6-5-7-16-13-18-20(24)21(15-10-11-15)30(22(18)27-25-16)35(32,33)17-8-3-2-4-9-17;7-5-6-3-1-2-4-8-6;8-5(9)4-1-6-3-7-2-4/h1,3,6,9,11,13-14,16-18H,2,4-5,7-8,10,12,15H2,(H,31,37);1-3,7-8,12-17H,4-6,9-11H2,(H,35,36);2-4,8-9,13-15H,5-7,10-12H2,1H3;1-4H,5,7H2;1-3,8-9H
InChIKeyICDDIRZSJFENEI-UHFFFAOYSA-N
MW1876.67 g/mol
LogP8.54
Rot. Bonds31

About 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid

1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid (PubChem CID 158655913) has the molecular formula C86H87BIN27O11S2 and a molecular weight of 1876.67 g/mol. Its IUPAC name is 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid.

Molecular Properties

Compound Name1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid
PubChem CID158655913
Molecular FormulaC86H87BIN27O11S2
Molecular Weight1876.67 g/mol
Exact Mass1875.57
IUPAC Name1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid
SMILESCOC(=O)c1cn(CCCCc2cc3c(I)c(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1.NCc1ccccn1.O=C(NCc1ccccn1)c1cn(CCCCc2cc3c(nn2)CC(C2CC2)=C3c2cncnc2)nn1.O=C(O)c1cn(CCCCc2cc3c(-c4cncnc4)c(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1.OB(O)c1cncnc1
InChIInChI=1S/C27H27N9O.C26H24N8O4S.C23H23IN6O4S.C6H8N2.C4H5BN2O2/c37-27(31-15-21-6-1-3-9-30-21)25-16-36(35-34-25)10-4-2-5-20-11-23-24(33-32-20)12-22(18-7-8-18)26(23)19-13-28-17-29-14-19;35-26(36)22-15-33(32-30-22)11-5-4-6-19-12-21-23(18-13-27-16-28-14-18)24(17-9-10-17)34(25(21)31-29-19)39(37,38)20-7-2-1-3-8-20;1-34-23(31)19-14-29(28-26-19)12-6-5-7-16-13-18-20(24)21(15-10-11-15)30(22(18)27-25-16)35(32,33)17-8-3-2-4-9-17;7-5-6-3-1-2-4-8-6;8-5(9)4-1-6-3-7-2-4/h1,3,6,9,11,13-14,16-18H,2,4-5,7-8,10,12,15H2,(H,31,37);1-3,7-8,12-17H,4-6,9-11H2,(H,35,36);2-4,8-9,13-15H,5-7,10-12H2,1H3;1-4H,5,7H2;1-3,8-9H
InChIKeyICDDIRZSJFENEI-UHFFFAOYSA-N
XLogP8.54
TPSA509.91 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds31
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001876.67
LogP ≤ 58.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid?
The IUPAC name of 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid (CID 158655913) is 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid.
What is the SMILES notation for 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid?
The canonical SMILES for 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid is COC(=O)c1cn(CCCCc2cc3c(I)c(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1.NCc1ccccn1.O=C(NCc1ccccn1)c1cn(CCCCc2cc3c(nn2)CC(C2CC2)=C3c2cncnc2)nn1.O=C(O)c1cn(CCCCc2cc3c(-c4cncnc4)c(C4CC4)n(S(=O)(=O)c4ccccc4)c3nn2)nn1.OB(O)c1cncnc1.
What is the InChIKey of 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid?
The InChIKey is ICDDIRZSJFENEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O.C26H24N8O4S.C23H23IN6O4S.C6H8N2.C4H5BN2O2/c37-27(31-15-21-6-1-3-9-30-21)25-16-36(35-34-25)10-4-2-5-20-11-23-24(33-32-20)12-22(18-7-8-18)26(23)19-13-28-17-29-14-19;35-26(36)22-15-33(32-30-22)11-5-4-6-19-12-21-23(18-13-27-16-28-14-18)24(17-9-10-17)34(25(21)31-29-19)39(37,38)20-7-2-1-3-8-20;1-34-23(31)19-14-29(28-26-19)12-6-5-7-16-13-18-20(24)21(15-10-11-15)30(22(18)27-25-16)35(32,33)17-8-3-2-4-9-17;7-5-6-3-1-2-4-8-6;8-5(9)4-1-6-3-7-2-4/h1,3,6,9,11,13-14,16-18H,2,4-5,7-8,10,12,15H2,(H,31,37);1-3,7-8,12-17H,4-6,9-11H2,(H,35,36);2-4,8-9,13-15H,5-7,10-12H2,1H3;1-4H,5,7H2;1-3,8-9H.
What are the key properties of 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid?
1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid has a molecular weight of 1876.67 g/mol, XLogP of 8.54, 31 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-pyrimidin-5-ylpyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid;1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;methyl 1-[4-[7-(benzenesulfonyl)-6-cyclopropyl-5-iodopyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylate;pyridin-2-ylmethanamine;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 158655913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).