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

C138H114N44O6 — CID 158374155

About 1,1-dimethyl-3-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-4-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-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide (PubChem CID 158374155) 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-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-4-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-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide
• PubChem CID: 158374155
• Molecular Formula: C138H114N44O6
• Molecular Weight: 2484.73 g/mol
• Exact Mass: 2483.00
• IUPAC Name: 1,1-dimethyl-3-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-4-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(-c6cccnc6)cccc5[nH]4)c3c2)c1.CN(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccncc6)cccc5[nH]4)c3c2)c1.CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7ccncc7)cccc6[nH]5)c4c3)c2)CC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccncc6)cccc5[nH]4)c3c2)c1)C1CC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccncc6)cccc5[nH]4)c3c2)c1)N1CCOCC1
• InChI: InChI=1S/C29H26N10O.C28H23N9O2.C28H24N8O.C27H20N8O.C26H21N9O/c1-38-9-11-39(12-10-38)29(40)33-21-13-19(15-31-17-21)20-14-23-26(36-37-27(23)32-16-20)28-34-24-4-2-3-22(25(24)35-28)18-5-7-30-8-6-18;38-28(37-8-10-39-11-9-37)32-20-12-18(14-30-16-20)19-13-22-25(35-36-26(22)31-15-19)27-33-23-3-1-2-21(24(23)34-27)17-4-6-29-7-5-17;1-16(2)9-24(37)32-20-10-18(13-30-15-20)19-11-22-26(35-36-27(22)31-14-19)28-33-23-7-3-6-21(25(23)34-28)17-5-4-8-29-12-17;36-27(16-4-5-16)31-19-10-17(12-29-14-19)18-11-21-24(34-35-25(21)30-13-18)26-32-22-3-1-2-20(23(22)33-26)15-6-8-28-9-7-15;1-35(2)26(36)30-18-10-16(12-28-14-18)17-11-20-23(33-34-24(20)29-13-17)25-31-21-5-3-4-19(22(21)32-25)15-6-8-27-9-7-15/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);3-8,10-16H,9H2,1-2H3,(H,32,37)(H,33,34)(H,31,35,36);1-3,6-14,16H,4-5H2,(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: GUZJDXVEMHSNPM-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-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-4-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-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide (CID 158374155) is 1,1-dimethyl-3-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-4-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-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-4-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-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-4-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(-c6cccnc6)cccc5[nH]4)c3c2)c1.CN(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccncc6)cccc5[nH]4)c3c2)c1.CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7ccncc7)cccc6[nH]5)c4c3)c2)CC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccncc6)cccc5[nH]4)c3c2)c1)C1CC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6ccncc6)cccc5[nH]4)c3c2)c1)N1CCOCC1.

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

The InChIKey is GUZJDXVEMHSNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N10O.C28H23N9O2.C28H24N8O.C27H20N8O.C26H21N9O/c1-38-9-11-39(12-10-38)29(40)33-21-13-19(15-31-17-21)20-14-23-26(36-37-27(23)32-16-20)28-34-24-4-2-3-22(25(24)35-28)18-5-7-30-8-6-18;38-28(37-8-10-39-11-9-37)32-20-12-18(14-30-16-20)19-13-22-25(35-36-26(22)31-15-19)27-33-23-3-1-2-21(24(23)34-27)17-4-6-29-7-5-17;1-16(2)9-24(37)32-20-10-18(13-30-15-20)19-11-22-26(35-36-27(22)31-14-19)28-33-23-7-3-6-21(25(23)34-28)17-5-4-8-29-12-17;36-27(16-4-5-16)31-19-10-17(12-29-14-19)18-11-21-24(34-35-25(21)30-13-18)26-32-22-3-1-2-20(23(22)33-26)15-6-8-28-9-7-15;1-35(2)26(36)30-18-10-16(12-28-14-18)17-11-20-23(33-34-24(20)29-13-17)25-31-21-5-3-4-19(22(21)32-25)15-6-8-27-9-7-15/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);3-8,10-16H,9H2,1-2H3,(H,32,37)(H,33,34)(H,31,35,36);1-3,6-14,16H,4-5H2,(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-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-4-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-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-4-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-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea;3-methyl-N-[5-[3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;4-methyl-N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide is sourced from PubChem (CID 158374155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).