1,1-dimethyl-3-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;N-methyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide

C102H96N34O8 — CID 159741084

About 1,1-dimethyl-3-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;N-methyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide

1,1-dimethyl-3-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;N-methyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide (PubChem CID 159741084) has the molecular formula C102H96N34O8 and a molecular weight of 1926.12 g/mol. Its IUPAC name is 1,1-dimethyl-3-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;N-methyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 1,1-dimethyl-3-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;N-methyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide
• PubChem CID: 159741084
• Molecular Formula: C102H96N34O8
• Molecular Weight: 1926.12 g/mol
• Exact Mass: 1924.82
• IUPAC Name: 1,1-dimethyl-3-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;N-methyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide
• SMILES: CCC(=O)Cc1ccc(-c2cnc3n[nH]c(-c4nc5c(C(=O)NC)cccc5[nH]4)c3c2)cn1.CCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(C(=O)NC)cccc5[nH]4)c3c2)c1.CN(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(C(=O)N6CCCC6)cccc5[nH]4)c3c2)c1.CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(C(=O)N7CCCC7)cccc6[nH]5)c4c3)c2)CC1
• InChI: InChI=1S/C29H30N10O2.C26H25N9O2.C24H21N7O2.C23H20N8O2/c1-37-9-11-39(12-10-37)29(41)32-20-13-18(15-30-17-20)19-14-22-25(35-36-26(22)31-16-19)27-33-23-6-4-5-21(24(23)34-27)28(40)38-7-2-3-8-38;1-34(2)26(37)29-17-10-15(12-27-14-17)16-11-19-22(32-33-23(19)28-13-16)24-30-20-7-5-6-18(21(20)31-24)25(36)35-8-3-4-9-35;1-3-16(32)10-15-8-7-13(11-26-15)14-9-18-21(30-31-22(18)27-12-14)23-28-19-6-4-5-17(20(19)29-23)24(33)25-2;1-3-18(32)27-14-7-12(9-25-11-14)13-8-16-20(30-31-21(16)26-10-13)22-28-17-6-4-5-15(19(17)29-22)23(33)24-2/h4-6,13-17H,2-3,7-12H2,1H3,(H,32,41)(H,33,34)(H,31,35,36);5-7,10-14H,3-4,8-9H2,1-2H3,(H,29,37)(H,30,31)(H,28,32,33);4-9,11-12H,3,10H2,1-2H3,(H,25,33)(H,28,29)(H,27,30,31);4-11H,3H2,1-2H3,(H,24,33)(H,27,32)(H,28,29)(H,26,30,31)
• InChIKey: NCLRJPPRTCKPSY-UHFFFAOYSA-N
• XLogP: 14.19
• TPSA: 545.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1926.12
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;N-methyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide?

The IUPAC name of 1,1-dimethyl-3-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;N-methyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide (CID 159741084) is 1,1-dimethyl-3-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;N-methyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide.

What is the SMILES notation for 1,1-dimethyl-3-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;N-methyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide?

The canonical SMILES for 1,1-dimethyl-3-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;N-methyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide is CCC(=O)Cc1ccc(-c2cnc3n[nH]c(-c4nc5c(C(=O)NC)cccc5[nH]4)c3c2)cn1.CCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(C(=O)NC)cccc5[nH]4)c3c2)c1.CN(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(C(=O)N6CCCC6)cccc5[nH]4)c3c2)c1.CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(C(=O)N7CCCC7)cccc6[nH]5)c4c3)c2)CC1.

What is the InChIKey of 1,1-dimethyl-3-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;N-methyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide?

The InChIKey is NCLRJPPRTCKPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N10O2.C26H25N9O2.C24H21N7O2.C23H20N8O2/c1-37-9-11-39(12-10-37)29(41)32-20-13-18(15-30-17-20)19-14-22-25(35-36-26(22)31-16-19)27-33-23-6-4-5-21(24(23)34-27)28(40)38-7-2-3-8-38;1-34(2)26(37)29-17-10-15(12-27-14-17)16-11-19-22(32-33-23(19)28-13-16)24-30-20-7-5-6-18(21(20)31-24)25(36)35-8-3-4-9-35;1-3-16(32)10-15-8-7-13(11-26-15)14-9-18-21(30-31-22(18)27-12-14)23-28-19-6-4-5-17(20(19)29-23)24(33)25-2;1-3-18(32)27-14-7-12(9-25-11-14)13-8-16-20(30-31-21(16)26-10-13)22-28-17-6-4-5-15(19(17)29-22)23(33)24-2/h4-6,13-17H,2-3,7-12H2,1H3,(H,32,41)(H,33,34)(H,31,35,36);5-7,10-14H,3-4,8-9H2,1-2H3,(H,29,37)(H,30,31)(H,28,32,33);4-9,11-12H,3,10H2,1-2H3,(H,25,33)(H,28,29)(H,27,30,31);4-11H,3H2,1-2H3,(H,24,33)(H,27,32)(H,28,29)(H,26,30,31).

What are the key properties of 1,1-dimethyl-3-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;N-methyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide?

1,1-dimethyl-3-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;N-methyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide has a molecular weight of 1926.12 g/mol, XLogP of 14.19, 19 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethyl-3-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;N-methyl-2-[5-[6-(2-oxobutyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;N-methyl-2-[5-[5-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide;4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 159741084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).