1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea

C28H31FN6O3 — CID 121416726

About 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea

1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 121416726) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea
• PubChem CID: 121416726
• Molecular Formula: C28H31FN6O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea
• SMILES: C[C@@H](NC(=O)Nc1cc2cnn(-c3ccc(F)cc3)c2c(COCCN2CCOCC2)n1)c1ccccc1
• InChI: InChI=1S/C28H31FN6O3/c1-20(21-5-3-2-4-6-21)31-28(36)33-26-17-22-18-30-35(24-9-7-23(29)8-10-24)27(22)25(32-26)19-38-16-13-34-11-14-37-15-12-34/h2-10,17-18,20H,11-16,19H2,1H3,(H2,31,32,33,36)/t20-/m1/s1
• InChIKey: LHRDHSZUUFPMFO-HXUWFJFHSA-N
• XLogP: 4.29
• TPSA: 93.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea?

The IUPAC name of 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea (CID 121416726) is 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea.

What is the SMILES notation for 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea?

The canonical SMILES for 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)Nc1cc2cnn(-c3ccc(F)cc3)c2c(COCCN2CCOCC2)n1)c1ccccc1.

What is the InChIKey of 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea?

The InChIKey is LHRDHSZUUFPMFO-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-20(21-5-3-2-4-6-21)31-28(36)33-26-17-22-18-30-35(24-9-7-23(29)8-10-24)27(22)25(32-26)19-38-16-13-34-11-14-37-15-12-34/h2-10,17-18,20H,11-16,19H2,1H3,(H2,31,32,33,36)/t20-/m1/s1.

What are the key properties of 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea?

1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 518.59 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-ylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 121416726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).