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

C37H41N7O2 — CID 171103409

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

tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-N-cyclopropylcarbamate (PubChem CID 171103409) has the molecular formula C37H41N7O2 and a molecular weight of 615.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-N-cyclopropylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-N-cyclopropylcarbamate
• PubChem CID: 171103409
• Molecular Formula: C37H41N7O2
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.33
• IUPAC Name: tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-N-cyclopropylcarbamate
• SMILES: CC(C)(C)OC(=O)N(C1CC1)C1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CC1
• InChI: InChI=1S/C37H41N7O2/c1-37(2,3)46-36(45)43(27-15-16-27)29-19-22-42(23-20-29)24-25-11-13-28(14-12-25)44-34(30-10-7-21-39-33(30)38)41-32-18-17-31(40-35(32)44)26-8-5-4-6-9-26/h4-14,17-18,21,27,29H,15-16,19-20,22-24H2,1-3H3,(H2,38,39)
• InChIKey: YRFVTQGALXWZDN-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-N-cyclopropylcarbamate (CID 171103409) is tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-N-cyclopropylcarbamate.

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

The canonical SMILES for tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-N-cyclopropylcarbamate is CC(C)(C)OC(=O)N(C1CC1)C1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CC1.

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

The InChIKey is YRFVTQGALXWZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O2/c1-37(2,3)46-36(45)43(27-15-16-27)29-19-22-42(23-20-29)24-25-11-13-28(14-12-25)44-34(30-10-7-21-39-33(30)38)41-32-18-17-31(40-35(32)44)26-8-5-4-6-9-26/h4-14,17-18,21,27,29H,15-16,19-20,22-24H2,1-3H3,(H2,38,39).

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

tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-N-cyclopropylcarbamate has a molecular weight of 615.78 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 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-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-N-cyclopropylcarbamate is sourced from PubChem (CID 171103409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).