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

C74H66N28O3 — CID 157173708

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

3-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;methane (PubChem CID 157173708) has the molecular formula C74H66N28O3 and a molecular weight of 1395.53 g/mol. Its IUPAC name is 3-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;methane.

Molecular Properties

• Compound Name: 3-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;methane
• PubChem CID: 157173708
• Molecular Formula: C74H66N28O3
• Molecular Weight: 1395.53 g/mol
• Exact Mass: 1394.59
• IUPAC Name: 3-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;methane
• SMILES: C.[C-]#[N+]c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(NC(=O)C6CCN(C)CC6)c5)cc34)nc12.[C-]#[N+]c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(NC(=O)N(C)C)c5)cc34)nc12.[C-]#[N+]c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(NC(=O)N6CCN(C)CC6)c5)cc34)nc12
• InChI: InChI=1S/C26H23N9O.C25H22N10O.C22H17N9O.CH4/c1-27-20-4-3-5-21-23(20)32-25(31-21)22-19-11-17(13-29-24(19)34-33-22)16-10-18(14-28-12-16)30-26(36)15-6-8-35(2)9-7-15;1-26-19-4-3-5-20-22(19)31-24(30-20)21-18-11-16(13-28-23(18)33-32-21)15-10-17(14-27-12-15)29-25(36)35-8-6-34(2)7-9-35;1-23-16-5-4-6-17-19(16)28-21(27-17)18-15-8-13(10-25-20(15)30-29-18)12-7-14(11-24-9-12)26-22(32)31(2)3;/h3-5,10-15H,6-9H2,2H3,(H,30,36)(H,31,32)(H,29,33,34);3-5,10-14H,6-9H2,2H3,(H,29,36)(H,30,31)(H,28,32,33);4-11H,2-3H3,(H,26,32)(H,27,28)(H,25,29,30);1H4
• InChIKey: ANTNOEXWAKISJG-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 362.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1395.53
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;methane (CID 157173708) is 3-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;methane.

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

The canonical SMILES for 3-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;methane is C.[C-]#[N+]c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(NC(=O)C6CCN(C)CC6)c5)cc34)nc12.[C-]#[N+]c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(NC(=O)N(C)C)c5)cc34)nc12.[C-]#[N+]c1cccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(NC(=O)N6CCN(C)CC6)c5)cc34)nc12.

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

The InChIKey is ANTNOEXWAKISJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9O.C25H22N10O.C22H17N9O.CH4/c1-27-20-4-3-5-21-23(20)32-25(31-21)22-19-11-17(13-29-24(19)34-33-22)16-10-18(14-28-12-16)30-26(36)15-6-8-35(2)9-7-15;1-26-19-4-3-5-20-22(19)31-24(30-20)21-18-11-16(13-28-23(18)33-32-21)15-10-17(14-27-12-15)29-25(36)35-8-6-34(2)7-9-35;1-23-16-5-4-6-17-19(16)28-21(27-17)18-15-8-13(10-25-20(15)30-29-18)12-7-14(11-24-9-12)26-22(32)31(2)3;/h3-5,10-15H,6-9H2,2H3,(H,30,36)(H,31,32)(H,29,33,34);3-5,10-14H,6-9H2,2H3,(H,29,36)(H,30,31)(H,28,32,33);4-11H,2-3H3,(H,26,32)(H,27,28)(H,25,29,30);1H4.

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

3-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;methane has a molecular weight of 1395.53 g/mol, XLogP of 13.13, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-(4-isocyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;methane is sourced from PubChem (CID 157173708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).