1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea

C25H31N5O3 — CID 163250710

About 1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea

1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea (PubChem CID 163250710) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea
• PubChem CID: 163250710
• Molecular Formula: C25H31N5O3
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.24
• IUPAC Name: 1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea
• SMILES: COc1ccccc1-c1c[nH]c2nc(NC(=O)NCCC3CCN(C4COC4)CC3)ccc12
• InChI: InChI=1S/C25H31N5O3/c1-32-22-5-3-2-4-19(22)21-14-27-24-20(21)6-7-23(28-24)29-25(31)26-11-8-17-9-12-30(13-10-17)18-15-33-16-18/h2-7,14,17-18H,8-13,15-16H2,1H3,(H3,26,27,28,29,31)
• InChIKey: VWJJGLBHZSOGEY-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 91.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea?

The IUPAC name of 1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea (CID 163250710) is 1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea.

What is the SMILES notation for 1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea?

The canonical SMILES for 1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea is COc1ccccc1-c1c[nH]c2nc(NC(=O)NCCC3CCN(C4COC4)CC3)ccc12.

What is the InChIKey of 1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea?

The InChIKey is VWJJGLBHZSOGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-32-22-5-3-2-4-19(22)21-14-27-24-20(21)6-7-23(28-24)29-25(31)26-11-8-17-9-12-30(13-10-17)18-15-33-16-18/h2-7,14,17-18H,8-13,15-16H2,1H3,(H3,26,27,28,29,31).

What are the key properties of 1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea?

1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea has a molecular weight of 449.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea is sourced from PubChem (CID 163250710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).