6-bromo-2-[4-[4-(2-ethoxyethyl)piperidin-1-yl]phenyl]-N-(1-ethylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine

C28H39BrN6O — CID 134177011

About 6-bromo-2-[4-[4-(2-ethoxyethyl)piperidin-1-yl]phenyl]-N-(1-ethylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine

6-bromo-2-[4-[4-(2-ethoxyethyl)piperidin-1-yl]phenyl]-N-(1-ethylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine (PubChem CID 134177011) has the molecular formula C28H39BrN6O and a molecular weight of 555.57 g/mol. Its IUPAC name is 6-bromo-2-[4-[4-(2-ethoxyethyl)piperidin-1-yl]phenyl]-N-(1-ethylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 6-bromo-2-[4-[4-(2-ethoxyethyl)piperidin-1-yl]phenyl]-N-(1-ethylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 134177011
• Molecular Formula: C28H39BrN6O
• Molecular Weight: 555.57 g/mol
• Exact Mass: 554.24
• IUPAC Name: 6-bromo-2-[4-[4-(2-ethoxyethyl)piperidin-1-yl]phenyl]-N-(1-ethylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine
• SMILES: CCOCCC1CCN(c2ccc(-c3nc4ncc(Br)c(NC5CCN(CC)CC5)c4[nH]3)cc2)CC1
• InChI: InChI=1S/C28H39BrN6O/c1-3-34-14-11-22(12-15-34)31-25-24(29)19-30-28-26(25)32-27(33-28)21-5-7-23(8-6-21)35-16-9-20(10-17-35)13-18-36-4-2/h5-8,19-20,22H,3-4,9-18H2,1-2H3,(H2,30,31,32,33)
• InChIKey: ZBXVKKZHYZPOKM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 69.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.57
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-[4-(2-ethoxyethyl)piperidin-1-yl]phenyl]-N-(1-ethylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 6-bromo-2-[4-[4-(2-ethoxyethyl)piperidin-1-yl]phenyl]-N-(1-ethylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine (CID 134177011) is 6-bromo-2-[4-[4-(2-ethoxyethyl)piperidin-1-yl]phenyl]-N-(1-ethylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine.

What is the SMILES notation for 6-bromo-2-[4-[4-(2-ethoxyethyl)piperidin-1-yl]phenyl]-N-(1-ethylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 6-bromo-2-[4-[4-(2-ethoxyethyl)piperidin-1-yl]phenyl]-N-(1-ethylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine is CCOCCC1CCN(c2ccc(-c3nc4ncc(Br)c(NC5CCN(CC)CC5)c4[nH]3)cc2)CC1.

What is the InChIKey of 6-bromo-2-[4-[4-(2-ethoxyethyl)piperidin-1-yl]phenyl]-N-(1-ethylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine?

The InChIKey is ZBXVKKZHYZPOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39BrN6O/c1-3-34-14-11-22(12-15-34)31-25-24(29)19-30-28-26(25)32-27(33-28)21-5-7-23(8-6-21)35-16-9-20(10-17-35)13-18-36-4-2/h5-8,19-20,22H,3-4,9-18H2,1-2H3,(H2,30,31,32,33).

What are the key properties of 6-bromo-2-[4-[4-(2-ethoxyethyl)piperidin-1-yl]phenyl]-N-(1-ethylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine?

6-bromo-2-[4-[4-(2-ethoxyethyl)piperidin-1-yl]phenyl]-N-(1-ethylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine has a molecular weight of 555.57 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[4-[4-(2-ethoxyethyl)piperidin-1-yl]phenyl]-N-(1-ethylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134177011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).