tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate

C28H32ClN7O2 — CID 171495856

About tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate (PubChem CID 171495856) has the molecular formula C28H32ClN7O2 and a molecular weight of 534.06 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 171495856
• Molecular Formula: C28H32ClN7O2
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.23
• IUPAC Name: tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(Cl)nc43)cc2)CC1
• InChI: InChI=1S/C28H32ClN7O2/c1-28(2,3)38-27(37)32-19-12-15-35(16-13-19)17-18-6-8-20(9-7-18)36-25(21-5-4-14-31-24(21)30)33-22-10-11-23(29)34-26(22)36/h4-11,14,19H,12-13,15-17H2,1-3H3,(H2,30,31)(H,32,37)
• InChIKey: CYOSHANQZFTEKD-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate (CID 171495856) is tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(Cl)nc43)cc2)CC1.

What is the InChIKey of tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate?

The InChIKey is CYOSHANQZFTEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O2/c1-28(2,3)38-27(37)32-19-12-15-35(16-13-19)17-18-6-8-20(9-7-18)36-25(21-5-4-14-31-24(21)30)33-22-10-11-23(29)34-26(22)36/h4-11,14,19H,12-13,15-17H2,1-3H3,(H2,30,31)(H,32,37).

What are the key properties of tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 534.06 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-chloroimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 171495856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).