N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane

C26H37ClN6O2 — CID 145132646

About N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane

N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane (PubChem CID 145132646) has the molecular formula C26H37ClN6O2 and a molecular weight of 501.08 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane
• PubChem CID: 145132646
• Molecular Formula: C26H37ClN6O2
• Molecular Weight: 501.08 g/mol
• Exact Mass: 500.27
• IUPAC Name: N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane
• SMILES: CC.CCC(C)NC(=O)COc1ccc(-c2nc3ncc(Cl)c(NC4CCN(C)CC4)c3[nH]2)cc1
• InChI: InChI=1S/C24H31ClN6O2.C2H6/c1-4-15(2)27-20(32)14-33-18-7-5-16(6-8-18)23-29-22-21(19(25)13-26-24(22)30-23)28-17-9-11-31(3)12-10-17;1-2/h5-8,13,15,17H,4,9-12,14H2,1-3H3,(H,27,32)(H2,26,28,29,30);1-2H3
• InChIKey: XMUABINZJNLBLJ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.08
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane?

The IUPAC name of N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane (CID 145132646) is N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane.

What is the SMILES notation for N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane?

The canonical SMILES for N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane is CC.CCC(C)NC(=O)COc1ccc(-c2nc3ncc(Cl)c(NC4CCN(C)CC4)c3[nH]2)cc1.

What is the InChIKey of N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane?

The InChIKey is XMUABINZJNLBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O2.C2H6/c1-4-15(2)27-20(32)14-33-18-7-5-16(6-8-18)23-29-22-21(19(25)13-26-24(22)30-23)28-17-9-11-31(3)12-10-17;1-2/h5-8,13,15,17H,4,9-12,14H2,1-3H3,(H,27,32)(H2,26,28,29,30);1-2H3.

What are the key properties of N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane?

N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane has a molecular weight of 501.08 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]acetamide;ethane is sourced from PubChem (CID 145132646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).