2-[4-[7-[[3-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide

C31H36ClN7O4 — CID 122446392

About 2-[4-[7-[[3-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide

2-[4-[7-[[3-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 122446392) has the molecular formula C31H36ClN7O4 and a molecular weight of 606.13 g/mol. Its IUPAC name is 2-[4-[7-[[3-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[7-[[3-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide
• PubChem CID: 122446392
• Molecular Formula: C31H36ClN7O4
• Molecular Weight: 606.13 g/mol
• Exact Mass: 605.25
• IUPAC Name: 2-[4-[7-[[3-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide
• SMILES: CN(C)CCNC(=O)COc1ccc(-c2nc3ncc(Cl)c(NC4CCNCC4Cc4ccc5c(c4)OCO5)c3[nH]2)cc1
• InChI: InChI=1S/C31H36ClN7O4/c1-39(2)12-11-34-27(40)17-41-22-6-4-20(5-7-22)30-37-29-28(23(32)16-35-31(29)38-30)36-24-9-10-33-15-21(24)13-19-3-8-25-26(14-19)43-18-42-25/h3-8,14,16,21,24,33H,9-13,15,17-18H2,1-2H3,(H,34,40)(H2,35,36,37,38)
• InChIKey: SHMUMMIHTZITIR-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 125.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.13
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[[3-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide?

The IUPAC name of 2-[4-[7-[[3-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide (CID 122446392) is 2-[4-[7-[[3-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide.

What is the SMILES notation for 2-[4-[7-[[3-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide?

The canonical SMILES for 2-[4-[7-[[3-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide is CN(C)CCNC(=O)COc1ccc(-c2nc3ncc(Cl)c(NC4CCNCC4Cc4ccc5c(c4)OCO5)c3[nH]2)cc1.

What is the InChIKey of 2-[4-[7-[[3-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide?

The InChIKey is SHMUMMIHTZITIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN7O4/c1-39(2)12-11-34-27(40)17-41-22-6-4-20(5-7-22)30-37-29-28(23(32)16-35-31(29)38-30)36-24-9-10-33-15-21(24)13-19-3-8-25-26(14-19)43-18-42-25/h3-8,14,16,21,24,33H,9-13,15,17-18H2,1-2H3,(H,34,40)(H2,35,36,37,38).

What are the key properties of 2-[4-[7-[[3-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide?

2-[4-[7-[[3-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 606.13 g/mol, XLogP of 3.70, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[[3-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 122446392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).