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

C29H34ClN7O2 — CID 140829762

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

2-[4-[7-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 140829762) has the molecular formula C29H34ClN7O2 and a molecular weight of 548.09 g/mol. Its IUPAC name is 2-[4-[7-[[(3R)-1-benzylpyrrolidin-3-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-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide
• PubChem CID: 140829762
• Molecular Formula: C29H34ClN7O2
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.25
• IUPAC Name: 2-[4-[7-[[(3R)-1-benzylpyrrolidin-3-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(N[C@@H]4CCN(Cc5ccccc5)C4)c3[nH]2)cc1
• InChI: InChI=1S/C29H34ClN7O2/c1-36(2)15-13-31-25(38)19-39-23-10-8-21(9-11-23)28-34-27-26(24(30)16-32-29(27)35-28)33-22-12-14-37(18-22)17-20-6-4-3-5-7-20/h3-11,16,22H,12-15,17-19H2,1-2H3,(H,31,38)(H2,32,33,34,35)/t22-/m1/s1
• InChIKey: NNCBIXGEOYOMCB-JOCHJYFZSA-N
• XLogP: 4.02
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[[(3R)-1-benzylpyrrolidin-3-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-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide (CID 140829762) is 2-[4-[7-[[(3R)-1-benzylpyrrolidin-3-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-[[(3R)-1-benzylpyrrolidin-3-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-[[(3R)-1-benzylpyrrolidin-3-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(N[C@@H]4CCN(Cc5ccccc5)C4)c3[nH]2)cc1.

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

The InChIKey is NNCBIXGEOYOMCB-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H34ClN7O2/c1-36(2)15-13-31-25(38)19-39-23-10-8-21(9-11-23)28-34-27-26(24(30)16-32-29(27)35-28)33-22-12-14-37(18-22)17-20-6-4-3-5-7-20/h3-11,16,22H,12-15,17-19H2,1-2H3,(H,31,38)(H2,32,33,34,35)/t22-/m1/s1.

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

2-[4-[7-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 548.09 g/mol, XLogP of 4.02, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 140829762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).