4-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(2-propan-2-yloxyethyl)piperazin-2-one

C27H36ClN7O2 — CID 134177138

About 4-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(2-propan-2-yloxyethyl)piperazin-2-one

4-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(2-propan-2-yloxyethyl)piperazin-2-one (PubChem CID 134177138) has the molecular formula C27H36ClN7O2 and a molecular weight of 526.09 g/mol. Its IUPAC name is 4-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(2-propan-2-yloxyethyl)piperazin-2-one.

Molecular Properties

• Compound Name: 4-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(2-propan-2-yloxyethyl)piperazin-2-one
• PubChem CID: 134177138
• Molecular Formula: C27H36ClN7O2
• Molecular Weight: 526.09 g/mol
• Exact Mass: 525.26
• IUPAC Name: 4-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(2-propan-2-yloxyethyl)piperazin-2-one
• SMILES: CC(C)OCCN1CCN(c2ccc(-c3nc4ncc(Cl)c(NC5CCN(C)CC5)c4[nH]3)cc2)CC1=O
• InChI: InChI=1S/C27H36ClN7O2/c1-18(2)37-15-14-34-12-13-35(17-23(34)36)21-6-4-19(5-7-21)26-31-25-24(22(28)16-29-27(25)32-26)30-20-8-10-33(3)11-9-20/h4-7,16,18,20H,8-15,17H2,1-3H3,(H2,29,30,31,32)
• InChIKey: NGMNQMVTAWVISC-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.09
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(2-propan-2-yloxyethyl)piperazin-2-one?

The IUPAC name of 4-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(2-propan-2-yloxyethyl)piperazin-2-one (CID 134177138) is 4-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(2-propan-2-yloxyethyl)piperazin-2-one.

What is the SMILES notation for 4-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(2-propan-2-yloxyethyl)piperazin-2-one?

The canonical SMILES for 4-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(2-propan-2-yloxyethyl)piperazin-2-one is CC(C)OCCN1CCN(c2ccc(-c3nc4ncc(Cl)c(NC5CCN(C)CC5)c4[nH]3)cc2)CC1=O.

What is the InChIKey of 4-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(2-propan-2-yloxyethyl)piperazin-2-one?

The InChIKey is NGMNQMVTAWVISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN7O2/c1-18(2)37-15-14-34-12-13-35(17-23(34)36)21-6-4-19(5-7-21)26-31-25-24(22(28)16-29-27(25)32-26)30-20-8-10-33(3)11-9-20/h4-7,16,18,20H,8-15,17H2,1-3H3,(H2,29,30,31,32).

What are the key properties of 4-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(2-propan-2-yloxyethyl)piperazin-2-one?

4-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(2-propan-2-yloxyethyl)piperazin-2-one has a molecular weight of 526.09 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-chloro-7-[(1-methylpiperidin-4-yl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-1-(2-propan-2-yloxyethyl)piperazin-2-one is sourced from PubChem (CID 134177138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).