1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea

C32H35N7O2 — CID 46888772

About 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea

1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea (PubChem CID 46888772) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea
• PubChem CID: 46888772
• Molecular Formula: C32H35N7O2
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.29
• IUPAC Name: 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)cc1
• InChI: InChI=1S/C32H35N7O2/c1-3-33-32(40)35-25-10-8-23(9-11-25)30-28(21-39(4-2)37-30)26-12-13-34-31-27(26)19-29(36-31)24-7-5-6-22(18-24)20-38-14-16-41-17-15-38/h5-13,18-19,21H,3-4,14-17,20H2,1-2H3,(H,34,36)(H2,33,35,40)
• InChIKey: RBJQAHIBEYFAAG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 100.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?

The IUPAC name of 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea (CID 46888772) is 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc3[nH]c(-c4cccc(CN5CCOCC5)c4)cc23)cc1.

What is the InChIKey of 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?

The InChIKey is RBJQAHIBEYFAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O2/c1-3-33-32(40)35-25-10-8-23(9-11-25)30-28(21-39(4-2)37-30)26-12-13-34-31-27(26)19-29(36-31)24-7-5-6-22(18-24)20-38-14-16-41-17-15-38/h5-13,18-19,21H,3-4,14-17,20H2,1-2H3,(H,34,36)(H2,33,35,40).

What are the key properties of 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea?

1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea has a molecular weight of 549.68 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea is sourced from PubChem (CID 46888772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).