1,1-dimethyl-3-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide

C138H114N44O6 — CID 158419544

About 1,1-dimethyl-3-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide

1,1-dimethyl-3-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide (PubChem CID 158419544) has the molecular formula C138H114N44O6 and a molecular weight of 2484.73 g/mol. Its IUPAC name is 1,1-dimethyl-3-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: 1,1-dimethyl-3-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide
• PubChem CID: 158419544
• Molecular Formula: C138H114N44O6
• Molecular Weight: 2484.73 g/mol
• Exact Mass: 2483.00
• IUPAC Name: 1,1-dimethyl-3-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1.CN(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1.CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7ccccn7)cccc6[nH]5)c4c3)c2)CC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1)C1CC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1)N1CCOCC1
• InChI: InChI=1S/C29H26N10O.C28H23N9O2.C28H24N8O.C27H20N8O.C26H21N9O/c1-38-9-11-39(12-10-38)29(40)33-20-13-18(15-30-17-20)19-14-22-26(36-37-27(22)32-16-19)28-34-24-7-4-5-21(25(24)35-28)23-6-2-3-8-31-23;38-28(37-8-10-39-11-9-37)32-19-12-17(14-29-16-19)18-13-21-25(35-36-26(21)31-15-18)27-33-23-6-3-4-20(24(23)34-27)22-5-1-2-7-30-22;1-16(2)10-24(37)32-19-11-17(13-29-15-19)18-12-21-26(35-36-27(21)31-14-18)28-33-23-8-5-6-20(25(23)34-28)22-7-3-4-9-30-22;36-27(15-7-8-15)31-18-10-16(12-28-14-18)17-11-20-24(34-35-25(20)30-13-17)26-32-22-6-3-4-19(23(22)33-26)21-5-1-2-9-29-21;1-35(2)26(36)30-17-10-15(12-27-14-17)16-11-19-23(33-34-24(19)29-13-16)25-31-21-8-5-6-18(22(21)32-25)20-7-3-4-9-28-20/h2-8,13-17H,9-12H2,1H3,(H,33,40)(H,34,35)(H,32,36,37);1-7,12-16H,8-11H2,(H,32,38)(H,33,34)(H,31,35,36);3-9,11-16H,10H2,1-2H3,(H,32,37)(H,33,34)(H,31,35,36);1-6,9-15H,7-8H2,(H,31,36)(H,32,33)(H,30,34,35);3-14H,1-2H3,(H,30,36)(H,31,32)(H,29,33,34)
• InChIKey: HAIASITUWNOIFQ-UHFFFAOYSA-N
• XLogP: 24.20
• TPSA: 647.84 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2484.73
LogP ≤ 5	24.20
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?

The IUPAC name of 1,1-dimethyl-3-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide (CID 158419544) is 1,1-dimethyl-3-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide.

What is the SMILES notation for 1,1-dimethyl-3-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?

The canonical SMILES for 1,1-dimethyl-3-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide is CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1.CN(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1.CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7ccccn7)cccc6[nH]5)c4c3)c2)CC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1)C1CC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1)N1CCOCC1.

What is the InChIKey of 1,1-dimethyl-3-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?

The InChIKey is HAIASITUWNOIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N10O.C28H23N9O2.C28H24N8O.C27H20N8O.C26H21N9O/c1-38-9-11-39(12-10-38)29(40)33-20-13-18(15-30-17-20)19-14-22-26(36-37-27(22)32-16-19)28-34-24-7-4-5-21(25(24)35-28)23-6-2-3-8-31-23;38-28(37-8-10-39-11-9-37)32-19-12-17(14-29-16-19)18-13-21-25(35-36-26(21)31-15-18)27-33-23-6-3-4-20(24(23)34-27)22-5-1-2-7-30-22;1-16(2)10-24(37)32-19-11-17(13-29-15-19)18-12-21-26(35-36-27(21)31-14-18)28-33-23-8-5-6-20(25(23)34-28)22-7-3-4-9-30-22;36-27(15-7-8-15)31-18-10-16(12-28-14-18)17-11-20-24(34-35-25(20)30-13-17)26-32-22-6-3-4-19(23(22)33-26)21-5-1-2-9-29-21;1-35(2)26(36)30-17-10-15(12-27-14-17)16-11-19-23(33-34-24(19)29-13-16)25-31-21-8-5-6-18(22(21)32-25)20-7-3-4-9-28-20/h2-8,13-17H,9-12H2,1H3,(H,33,40)(H,34,35)(H,32,36,37);1-7,12-16H,8-11H2,(H,32,38)(H,33,34)(H,31,35,36);3-9,11-16H,10H2,1-2H3,(H,32,37)(H,33,34)(H,31,35,36);1-6,9-15H,7-8H2,(H,31,36)(H,32,33)(H,30,34,35);3-14H,1-2H3,(H,30,36)(H,31,32)(H,29,33,34).

What are the key properties of 1,1-dimethyl-3-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?

1,1-dimethyl-3-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide has a molecular weight of 2484.73 g/mol, XLogP of 24.20, 23 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethyl-3-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide is sourced from PubChem (CID 158419544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).