1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H27F3N6O3 — CID 59592763

About 1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 59592763) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 59592763
• Molecular Formula: C27H27F3N6O3
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.21
• IUPAC Name: 1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(-c2cc(CN3CCOCC3)nc3c2cnn3CCO)cc1)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H27F3N6O3/c28-27(29,30)19-2-1-3-21(14-19)34-26(38)33-20-6-4-18(5-7-20)23-15-22(17-35-9-12-39-13-10-35)32-25-24(23)16-31-36(25)8-11-37/h1-7,14-16,37H,8-13,17H2,(H2,33,34,38)
• InChIKey: YVRGKZROGOVKNK-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 104.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 59592763) is 1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(-c2cc(CN3CCOCC3)nc3c2cnn3CCO)cc1)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is YVRGKZROGOVKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c28-27(29,30)19-2-1-3-21(14-19)34-26(38)33-20-6-4-18(5-7-20)23-15-22(17-35-9-12-39-13-10-35)32-25-24(23)16-31-36(25)8-11-37/h1-7,14-16,37H,8-13,17H2,(H2,33,34,38).

What are the key properties of 1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 540.55 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(2-hydroxyethyl)-6-(morpholin-4-ylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59592763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).