3-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide

C113H92Cl4N32O5S — CID 161001882

About 3-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide

3-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide (PubChem CID 161001882) has the molecular formula C113H92Cl4N32O5S and a molecular weight of 2152.08 g/mol. Its IUPAC name is 3-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 161001882
• Molecular Formula: C113H92Cl4N32O5S
• Molecular Weight: 2152.08 g/mol
• Exact Mass: 2148.64
• IUPAC Name: 3-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
• SMILES: CN(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(Cl)c6)cccc5[nH]4)c3c2)c1.CN1CCC(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7cccc(Cl)c7)cccc6[nH]5)c4c3)c2)CC1.CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7cccc(Cl)c7)cccc6[nH]5)c4c3)c2)CC1.CS(=O)(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(Cl)c6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C31H27ClN8O.C30H26ClN9O.C27H21ClN8O.C25H18ClN7O2S/c1-40-10-8-18(9-11-40)31(41)35-23-13-20(15-33-17-23)21-14-25-28(38-39-29(25)34-16-21)30-36-26-7-3-6-24(27(26)37-30)19-4-2-5-22(32)12-19;1-39-8-10-40(11-9-39)30(41)34-22-13-19(15-32-17-22)20-14-24-27(37-38-28(24)33-16-20)29-35-25-7-3-6-23(26(25)36-29)18-4-2-5-21(31)12-18;1-36(2)27(37)31-19-10-16(12-29-14-19)17-11-21-24(34-35-25(21)30-13-17)26-32-22-8-4-7-20(23(22)33-26)15-5-3-6-18(28)9-15;1-36(34,35)33-18-9-15(11-27-13-18)16-10-20-23(31-32-24(20)28-12-16)25-29-21-7-3-6-19(22(21)30-25)14-4-2-5-17(26)8-14/h2-7,12-18H,8-11H2,1H3,(H,35,41)(H,36,37)(H,34,38,39);2-7,12-17H,8-11H2,1H3,(H,34,41)(H,35,36)(H,33,37,38);3-14H,1-2H3,(H,31,37)(H,32,33)(H,30,34,35);2-13,33H,1H3,(H,29,30)(H,28,31,32)
• InChIKey: TVZLDEJVOFQUSI-UHFFFAOYSA-N
• XLogP: 23.06
• TPSA: 478.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2152.08
LogP ≤ 5	23.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?

The IUPAC name of 3-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide (CID 161001882) is 3-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for 3-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for 3-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide is CN(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(Cl)c6)cccc5[nH]4)c3c2)c1.CN1CCC(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7cccc(Cl)c7)cccc6[nH]5)c4c3)c2)CC1.CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7cccc(Cl)c7)cccc6[nH]5)c4c3)c2)CC1.CS(=O)(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(Cl)c6)cccc5[nH]4)c3c2)c1.

What is the InChIKey of 3-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?

The InChIKey is TVZLDEJVOFQUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN8O.C30H26ClN9O.C27H21ClN8O.C25H18ClN7O2S/c1-40-10-8-18(9-11-40)31(41)35-23-13-20(15-33-17-23)21-14-25-28(38-39-29(25)34-16-21)30-36-26-7-3-6-24(27(26)37-30)19-4-2-5-22(32)12-19;1-39-8-10-40(11-9-39)30(41)34-22-13-19(15-32-17-22)20-14-24-27(37-38-28(24)33-16-20)29-35-25-7-3-6-23(26(25)36-29)18-4-2-5-21(31)12-18;1-36(2)27(37)31-19-10-16(12-29-14-19)17-11-21-24(34-35-25(21)30-13-17)26-32-22-8-4-7-20(23(22)33-26)15-5-3-6-18(28)9-15;1-36(34,35)33-18-9-15(11-27-13-18)16-10-20-23(31-32-24(20)28-12-16)25-29-21-7-3-6-19(22(21)30-25)14-4-2-5-17(26)8-14/h2-7,12-18H,8-11H2,1H3,(H,35,41)(H,36,37)(H,34,38,39);2-7,12-17H,8-11H2,1H3,(H,34,41)(H,35,36)(H,33,37,38);3-14H,1-2H3,(H,31,37)(H,32,33)(H,30,34,35);2-13,33H,1H3,(H,29,30)(H,28,31,32).

What are the key properties of 3-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?

3-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 2152.08 g/mol, XLogP of 23.06, 18 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 161001882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).