1,1-dimethyl-3-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea

C27H23N9O — CID 137307812

About 1,1-dimethyl-3-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea

1,1-dimethyl-3-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea (PubChem CID 137307812) has the molecular formula C27H23N9O and a molecular weight of 489.54 g/mol. Its IUPAC name is 1,1-dimethyl-3-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1,1-dimethyl-3-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea
• PubChem CID: 137307812
• Molecular Formula: C27H23N9O
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.20
• IUPAC Name: 1,1-dimethyl-3-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea
• SMILES: Cc1ccc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)N(C)C)c6)cc45)nc23)cc1
• InChI: InChI=1S/C27H23N9O/c1-15-4-6-16(7-5-15)21-13-29-14-22-23(21)33-26(32-22)24-20-9-18(11-30-25(20)35-34-24)17-8-19(12-28-10-17)31-27(37)36(2)3/h4-14H,1-3H3,(H,31,37)(H,32,33)(H,30,34,35)
• InChIKey: FRCZIKFHIGTNSD-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 128.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea?

The IUPAC name of 1,1-dimethyl-3-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea (CID 137307812) is 1,1-dimethyl-3-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1,1-dimethyl-3-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea?

The canonical SMILES for 1,1-dimethyl-3-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea is Cc1ccc(-c2cncc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)N(C)C)c6)cc45)nc23)cc1.

What is the InChIKey of 1,1-dimethyl-3-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea?

The InChIKey is FRCZIKFHIGTNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N9O/c1-15-4-6-16(7-5-15)21-13-29-14-22-23(21)33-26(32-22)24-20-9-18(11-30-25(20)35-34-24)17-8-19(12-28-10-17)31-27(37)36(2)3/h4-14H,1-3H3,(H,31,37)(H,32,33)(H,30,34,35).

What are the key properties of 1,1-dimethyl-3-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea?

1,1-dimethyl-3-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea has a molecular weight of 489.54 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethyl-3-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]urea is sourced from PubChem (CID 137307812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).