4-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethyl-2H-azepin-6-amine

C27H22N8O2 — CID 145244811

About 4-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethyl-2H-azepin-6-amine

4-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethyl-2H-azepin-6-amine (PubChem CID 145244811) has the molecular formula C27H22N8O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 4-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethyl-2H-azepin-6-amine.

Molecular Properties

• Compound Name: 4-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethyl-2H-azepin-6-amine
• PubChem CID: 145244811
• Molecular Formula: C27H22N8O2
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.19
• IUPAC Name: 4-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethyl-2H-azepin-6-amine
• SMILES: CN(C)C1=CC(c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)nccc5[nH]4)c3n2)=CCN=C1
• InChI: InChI=1S/C27H22N8O2/c1-35(2)17-11-15(7-9-28-13-17)18-4-5-20-25(30-18)26(34-33-20)27-31-19-8-10-29-23(24(19)32-27)16-3-6-21-22(12-16)37-14-36-21/h3-8,10-13H,9,14H2,1-2H3,(H,31,32)(H,33,34)
• InChIKey: HEDXNAQLWXLSHK-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 117.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethyl-2H-azepin-6-amine?

The IUPAC name of 4-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethyl-2H-azepin-6-amine (CID 145244811) is 4-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethyl-2H-azepin-6-amine.

What is the SMILES notation for 4-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethyl-2H-azepin-6-amine?

The canonical SMILES for 4-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethyl-2H-azepin-6-amine is CN(C)C1=CC(c2ccc3[nH]nc(-c4nc5c(-c6ccc7c(c6)OCO7)nccc5[nH]4)c3n2)=CCN=C1.

What is the InChIKey of 4-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethyl-2H-azepin-6-amine?

The InChIKey is HEDXNAQLWXLSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O2/c1-35(2)17-11-15(7-9-28-13-17)18-4-5-20-25(30-18)26(34-33-20)27-31-19-8-10-29-23(24(19)32-27)16-3-6-21-22(12-16)37-14-36-21/h3-8,10-13H,9,14H2,1-2H3,(H,31,32)(H,33,34).

What are the key properties of 4-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethyl-2H-azepin-6-amine?

4-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethyl-2H-azepin-6-amine has a molecular weight of 490.53 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(1,3-benzodioxol-5-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N,N-dimethyl-2H-azepin-6-amine is sourced from PubChem (CID 145244811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).