3-[(Z)-4-[3-(4-cyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyliminopent-3-en-2-ylidene]-1,1-dimethylurea

C23H21N9O — CID 137064209

About 3-[(Z)-4-[3-(4-cyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyliminopent-3-en-2-ylidene]-1,1-dimethylurea

3-[(Z)-4-[3-(4-cyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyliminopent-3-en-2-ylidene]-1,1-dimethylurea (PubChem CID 137064209) has the molecular formula C23H21N9O and a molecular weight of 439.48 g/mol. Its IUPAC name is 3-[(Z)-4-[3-(4-cyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyliminopent-3-en-2-ylidene]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[(Z)-4-[3-(4-cyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyliminopent-3-en-2-ylidene]-1,1-dimethylurea
• PubChem CID: 137064209
• Molecular Formula: C23H21N9O
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.19
• IUPAC Name: 3-[(Z)-4-[3-(4-cyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyliminopent-3-en-2-ylidene]-1,1-dimethylurea
• SMILES: C/N=C/C(=C\C(C)=NC(=O)N(C)C)c1cnc2n[nH]c(-c3nc4c(C#N)cccc4[nH]3)c2c1
• InChI: InChI=1S/C23H21N9O/c1-13(27-23(33)32(3)4)8-15(11-25-2)16-9-17-20(30-31-21(17)26-12-16)22-28-18-7-5-6-14(10-24)19(18)29-22/h5-9,11-12H,1-4H3,(H,28,29)(H,26,30,31)/b15-8+,25-11+,27-13?
• InChIKey: AJFORAPNRGDHEV-JEWBGFROSA-N
• XLogP: 3.60
• TPSA: 139.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-[3-(4-cyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyliminopent-3-en-2-ylidene]-1,1-dimethylurea?

The IUPAC name of 3-[(Z)-4-[3-(4-cyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyliminopent-3-en-2-ylidene]-1,1-dimethylurea (CID 137064209) is 3-[(Z)-4-[3-(4-cyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyliminopent-3-en-2-ylidene]-1,1-dimethylurea.

What is the SMILES notation for 3-[(Z)-4-[3-(4-cyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyliminopent-3-en-2-ylidene]-1,1-dimethylurea?

The canonical SMILES for 3-[(Z)-4-[3-(4-cyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyliminopent-3-en-2-ylidene]-1,1-dimethylurea is C/N=C/C(=C\C(C)=NC(=O)N(C)C)c1cnc2n[nH]c(-c3nc4c(C#N)cccc4[nH]3)c2c1.

What is the InChIKey of 3-[(Z)-4-[3-(4-cyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyliminopent-3-en-2-ylidene]-1,1-dimethylurea?

The InChIKey is AJFORAPNRGDHEV-JEWBGFROSA-N. The full InChI is InChI=1S/C23H21N9O/c1-13(27-23(33)32(3)4)8-15(11-25-2)16-9-17-20(30-31-21(17)26-12-16)22-28-18-7-5-6-14(10-24)19(18)29-22/h5-9,11-12H,1-4H3,(H,28,29)(H,26,30,31)/b15-8+,25-11+,27-13?.

What are the key properties of 3-[(Z)-4-[3-(4-cyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyliminopent-3-en-2-ylidene]-1,1-dimethylurea?

3-[(Z)-4-[3-(4-cyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyliminopent-3-en-2-ylidene]-1,1-dimethylurea has a molecular weight of 439.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-4-[3-(4-cyano-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-5-methyliminopent-3-en-2-ylidene]-1,1-dimethylurea is sourced from PubChem (CID 137064209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).