benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen

C73H89Cl4N25O9S7 — CID 158038966

About benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen

benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen (PubChem CID 158038966) has the molecular formula C73H89Cl4N25O9S7 and a molecular weight of 1826.96 g/mol. Its IUPAC name is benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen
• PubChem CID: 158038966
• Molecular Formula: C73H89Cl4N25O9S7
• Molecular Weight: 1826.96 g/mol
• Exact Mass: 1823.41
• IUPAC Name: benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen
• SMILES: CC(C)(C)OC(=O)NCc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.CS(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1.NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCNC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H22ClN7O4S2.C20H23ClN6O2S.C15H16ClN7O2S2.C15H14ClN5OS2.7H2/c24-16-11-26-22(18-6-7-20(36-18)37(25,33)34)28-21(16)27-19-10-17(29-30-19)15-8-9-31(12-15)23(32)35-13-14-4-2-1-3-5-14;1-20(2,3)29-19(28)23-9-12-6-7-15(30-12)18-22-10-13(21)17(25-18)24-16-8-14(26-27-16)11-4-5-11;16-9-7-19-15(11-1-2-13(26-11)27(17,24)25)21-14(9)20-12-5-10(22-23-12)8-3-4-18-6-8;1-24(22)13-5-4-11(23-13)15-17-7-9(16)14(19-15)18-12-6-10(20-21-12)8-2-3-8;;;;;;;/h1-7,10-11,15H,8-9,12-13H2,(H2,25,33,34)(H2,26,27,28,29,30);6-8,10-11H,4-5,9H2,1-3H3,(H,23,28)(H2,22,24,25,26,27);1-2,5,7-8,18H,3-4,6H2,(H2,17,24,25)(H2,19,20,21,22,23);4-8H,2-3H2,1H3,(H2,17,18,19,20,21);7*1H
• InChIKey: FICPMSHIVZCSFC-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 483.25 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1826.96
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen?

The IUPAC name of benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen (CID 158038966) is benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen.

What is the SMILES notation for benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen?

The canonical SMILES for benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen is CC(C)(C)OC(=O)NCc1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.CS(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCN(C(=O)OCc5ccccc5)C4)[nH]n3)n2)s1.NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CCNC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen?

The InChIKey is FICPMSHIVZCSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O4S2.C20H23ClN6O2S.C15H16ClN7O2S2.C15H14ClN5OS2.7H2/c24-16-11-26-22(18-6-7-20(36-18)37(25,33)34)28-21(16)27-19-10-17(29-30-19)15-8-9-31(12-15)23(32)35-13-14-4-2-1-3-5-14;1-20(2,3)29-19(28)23-9-12-6-7-15(30-12)18-22-10-13(21)17(25-18)24-16-8-14(26-27-16)11-4-5-11;16-9-7-19-15(11-1-2-13(26-11)27(17,24)25)21-14(9)20-12-5-10(22-23-12)8-3-4-18-6-8;1-24(22)13-5-4-11(23-13)15-17-7-9(16)14(19-15)18-12-6-10(20-21-12)8-2-3-8;;;;;;;/h1-7,10-11,15H,8-9,12-13H2,(H2,25,33,34)(H2,26,27,28,29,30);6-8,10-11H,4-5,9H2,1-3H3,(H,23,28)(H2,22,24,25,26,27);1-2,5,7-8,18H,3-4,6H2,(H2,17,24,25)(H2,19,20,21,22,23);4-8H,2-3H2,1H3,(H2,17,18,19,20,21);7*1H.

What are the key properties of benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen?

benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen has a molecular weight of 1826.96 g/mol, XLogP of 17.04, 23 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[3-[[5-chloro-2-(5-sulfamoylthiophen-2-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate;tert-butyl N-[[5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophen-2-yl]methyl]carbamate;5-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(5-methylsulfinylthiophen-2-yl)pyrimidin-4-amine;5-[5-chloro-4-[(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonamide;molecular hydrogen is sourced from PubChem (CID 158038966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).