3-[[4-[6-chloro-2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole

C26H31ClN8O — CID 71455743

About 3-[[4-[6-chloro-2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole

3-[[4-[6-chloro-2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 71455743) has the molecular formula C26H31ClN8O and a molecular weight of 507.04 g/mol. Its IUPAC name is 3-[[4-[6-chloro-2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[[4-[6-chloro-2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
• PubChem CID: 71455743
• Molecular Formula: C26H31ClN8O
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.23
• IUPAC Name: 3-[[4-[6-chloro-2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
• SMILES: Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5ccc(N6CCN[C@@H](C)C6)cc5)[nH]c34)CC2)no1
• InChI: InChI=1S/C26H31ClN8O/c1-17-15-35(8-7-28-17)21-5-3-19(4-6-21)25-30-23-24(22(27)14-29-26(23)31-25)34-11-9-33(10-12-34)16-20-13-18(2)36-32-20/h3-6,13-14,17,28H,7-12,15-16H2,1-2H3,(H,29,30,31)/t17-/m0/s1
• InChIKey: PJQQBUXHXONVAU-KRWDZBQOSA-N
• XLogP: 3.70
• TPSA: 89.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-chloro-2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?

The IUPAC name of 3-[[4-[6-chloro-2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (CID 71455743) is 3-[[4-[6-chloro-2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole.

What is the SMILES notation for 3-[[4-[6-chloro-2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?

The canonical SMILES for 3-[[4-[6-chloro-2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole is Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5ccc(N6CCN[C@@H](C)C6)cc5)[nH]c34)CC2)no1.

What is the InChIKey of 3-[[4-[6-chloro-2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?

The InChIKey is PJQQBUXHXONVAU-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H31ClN8O/c1-17-15-35(8-7-28-17)21-5-3-19(4-6-21)25-30-23-24(22(27)14-29-26(23)31-25)34-11-9-33(10-12-34)16-20-13-18(2)36-32-20/h3-6,13-14,17,28H,7-12,15-16H2,1-2H3,(H,29,30,31)/t17-/m0/s1.

What are the key properties of 3-[[4-[6-chloro-2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole?

3-[[4-[6-chloro-2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 507.04 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[6-chloro-2-[4-[(3S)-3-methylpiperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 71455743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).