[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-(4-methylpiperazin-1-yl)methanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-pyrrolidin-1-ylmethanone

C110H89N29O5 — CID 158626942

About [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-(4-methylpiperazin-1-yl)methanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-pyrrolidin-1-ylmethanone

[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-(4-methylpiperazin-1-yl)methanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 158626942) has the molecular formula C110H89N29O5 and a molecular weight of 1897.12 g/mol. Its IUPAC name is [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-(4-methylpiperazin-1-yl)methanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-(4-methylpiperazin-1-yl)methanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 158626942
• Molecular Formula: C110H89N29O5
• Molecular Weight: 1897.12 g/mol
• Exact Mass: 1895.76
• IUPAC Name: [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-(4-methylpiperazin-1-yl)methanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-pyrrolidin-1-ylmethanone
• SMILES: CN1CCN(C(=O)c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc7ccccc67)cc45)nc23)CC1.O=C(c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12)N1CCCC1.O=C(c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12)N1CCCCC1.O=C(c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12)N1CCOCC1
• InChI: InChI=1S/C28H24N8O.C28H23N7O.C27H21N7O2.C27H21N7O/c1-35-9-11-36(12-10-35)28(37)20-7-4-8-23-24(20)32-27(31-23)25-21-13-18(15-30-26(21)34-33-25)22-16-29-14-17-5-2-3-6-19(17)22;36-28(35-11-4-1-5-12-35)20-9-6-10-23-24(20)32-27(31-23)25-21-13-18(15-30-26(21)34-33-25)22-16-29-14-17-7-2-3-8-19(17)22;35-27(34-8-10-36-11-9-34)19-6-3-7-22-23(19)31-26(30-22)24-20-12-17(14-29-25(20)33-32-24)21-15-28-13-16-4-1-2-5-18(16)21;35-27(34-10-3-4-11-34)19-8-5-9-22-23(19)31-26(30-22)24-20-12-17(14-29-25(20)33-32-24)21-15-28-13-16-6-1-2-7-18(16)21/h2-8,13-16H,9-12H2,1H3,(H,31,32)(H,30,33,34);2-3,6-10,13-16H,1,4-5,11-12H2,(H,31,32)(H,30,33,34);1-7,12-15H,8-11H2,(H,30,31)(H,29,32,33);1-2,5-9,12-15H,3-4,10-11H2,(H,30,31)(H,29,32,33)
• InChIKey: HYSCXRGZXDPAAZ-UHFFFAOYSA-N
• XLogP: 18.59
• TPSA: 426.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1897.12
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-(4-methylpiperazin-1-yl)methanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-(4-methylpiperazin-1-yl)methanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-pyrrolidin-1-ylmethanone (CID 158626942) is [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-(4-methylpiperazin-1-yl)methanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-(4-methylpiperazin-1-yl)methanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-(4-methylpiperazin-1-yl)methanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-pyrrolidin-1-ylmethanone is CN1CCN(C(=O)c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc7ccccc67)cc45)nc23)CC1.O=C(c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12)N1CCCC1.O=C(c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12)N1CCCCC1.O=C(c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc6ccccc56)cc34)nc12)N1CCOCC1.

What is the InChIKey of [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-(4-methylpiperazin-1-yl)methanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is HYSCXRGZXDPAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O.C28H23N7O.C27H21N7O2.C27H21N7O/c1-35-9-11-36(12-10-35)28(37)20-7-4-8-23-24(20)32-27(31-23)25-21-13-18(15-30-26(21)34-33-25)22-16-29-14-17-5-2-3-6-19(17)22;36-28(35-11-4-1-5-12-35)20-9-6-10-23-24(20)32-27(31-23)25-21-13-18(15-30-26(21)34-33-25)22-16-29-14-17-7-2-3-8-19(17)22;35-27(34-8-10-36-11-9-34)19-6-3-7-22-23(19)31-26(30-22)24-20-12-17(14-29-25(20)33-32-24)21-15-28-13-16-4-1-2-5-18(16)21;35-27(34-10-3-4-11-34)19-8-5-9-22-23(19)31-26(30-22)24-20-12-17(14-29-25(20)33-32-24)21-15-28-13-16-6-1-2-7-18(16)21/h2-8,13-16H,9-12H2,1H3,(H,31,32)(H,30,33,34);2-3,6-10,13-16H,1,4-5,11-12H2,(H,31,32)(H,30,33,34);1-7,12-15H,8-11H2,(H,30,31)(H,29,32,33);1-2,5-9,12-15H,3-4,10-11H2,(H,30,31)(H,29,32,33).

What are the key properties of [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-(4-methylpiperazin-1-yl)methanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-pyrrolidin-1-ylmethanone?

[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-(4-methylpiperazin-1-yl)methanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 1897.12 g/mol, XLogP of 18.59, 12 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-(4-methylpiperazin-1-yl)methanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-morpholin-4-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-piperidin-1-ylmethanone;[2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 158626942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).