2-[4-[7-[(1-benzylpiperidin-4-yl)-methylamino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)-2-methylpropyl]acetamide

C33H42ClN7O2 — CID 122484946

About 2-[4-[7-[(1-benzylpiperidin-4-yl)-methylamino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)-2-methylpropyl]acetamide

2-[4-[7-[(1-benzylpiperidin-4-yl)-methylamino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)-2-methylpropyl]acetamide (PubChem CID 122484946) has the molecular formula C33H42ClN7O2 and a molecular weight of 604.20 g/mol. Its IUPAC name is 2-[4-[7-[(1-benzylpiperidin-4-yl)-methylamino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)-2-methylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[7-[(1-benzylpiperidin-4-yl)-methylamino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)-2-methylpropyl]acetamide
• PubChem CID: 122484946
• Molecular Formula: C33H42ClN7O2
• Molecular Weight: 604.20 g/mol
• Exact Mass: 603.31
• IUPAC Name: 2-[4-[7-[(1-benzylpiperidin-4-yl)-methylamino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)-2-methylpropyl]acetamide
• SMILES: CN(c1c(Cl)cnc2nc(-c3ccc(OCC(=O)NCC(C)(C)N(C)C)cc3)[nH]c12)C1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C33H42ClN7O2/c1-33(2,39(3)4)22-36-28(42)21-43-26-13-11-24(12-14-26)31-37-29-30(27(34)19-35-32(29)38-31)40(5)25-15-17-41(18-16-25)20-23-9-7-6-8-10-23/h6-14,19,25H,15-18,20-22H2,1-5H3,(H,36,42)(H,35,37,38)
• InChIKey: WZIYWZKNLNNATK-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.20
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[(1-benzylpiperidin-4-yl)-methylamino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)-2-methylpropyl]acetamide?

The IUPAC name of 2-[4-[7-[(1-benzylpiperidin-4-yl)-methylamino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)-2-methylpropyl]acetamide (CID 122484946) is 2-[4-[7-[(1-benzylpiperidin-4-yl)-methylamino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)-2-methylpropyl]acetamide.

What is the SMILES notation for 2-[4-[7-[(1-benzylpiperidin-4-yl)-methylamino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)-2-methylpropyl]acetamide?

The canonical SMILES for 2-[4-[7-[(1-benzylpiperidin-4-yl)-methylamino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)-2-methylpropyl]acetamide is CN(c1c(Cl)cnc2nc(-c3ccc(OCC(=O)NCC(C)(C)N(C)C)cc3)[nH]c12)C1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 2-[4-[7-[(1-benzylpiperidin-4-yl)-methylamino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)-2-methylpropyl]acetamide?

The InChIKey is WZIYWZKNLNNATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN7O2/c1-33(2,39(3)4)22-36-28(42)21-43-26-13-11-24(12-14-26)31-37-29-30(27(34)19-35-32(29)38-31)40(5)25-15-17-41(18-16-25)20-23-9-7-6-8-10-23/h6-14,19,25H,15-18,20-22H2,1-5H3,(H,36,42)(H,35,37,38).

What are the key properties of 2-[4-[7-[(1-benzylpiperidin-4-yl)-methylamino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)-2-methylpropyl]acetamide?

2-[4-[7-[(1-benzylpiperidin-4-yl)-methylamino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)-2-methylpropyl]acetamide has a molecular weight of 604.20 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[(1-benzylpiperidin-4-yl)-methylamino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)-2-methylpropyl]acetamide is sourced from PubChem (CID 122484946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).