4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

C27H28FN9O4 — CID 68866728

About 4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 68866728) has the molecular formula C27H28FN9O4 and a molecular weight of 561.58 g/mol. Its IUPAC name is 4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
• PubChem CID: 68866728
• Molecular Formula: C27H28FN9O4
• Molecular Weight: 561.58 g/mol
• Exact Mass: 561.22
• IUPAC Name: 4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
• SMILES: O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)O)CC4)c3n2)cc1)Nc1ccc(F)nc1
• InChI: InChI=1S/C27H28FN9O4/c28-22-6-5-19(15-29-22)32-26(38)31-18-3-1-17(2-4-18)23-33-24(35-11-13-41-14-12-35)21-16-30-37(25(21)34-23)20-7-9-36(10-8-20)27(39)40/h1-6,15-16,20H,7-14H2,(H,39,40)(H2,31,32,38)
• InChIKey: QIFVAHLHWAGICC-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 150.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.58
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (CID 68866728) is 4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)O)CC4)c3n2)cc1)Nc1ccc(F)nc1.

What is the InChIKey of 4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

The InChIKey is QIFVAHLHWAGICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9O4/c28-22-6-5-19(15-29-22)32-26(38)31-18-3-1-17(2-4-18)23-33-24(35-11-13-41-14-12-35)21-16-30-37(25(21)34-23)20-7-9-36(10-8-20)27(39)40/h1-6,15-16,20H,7-14H2,(H,39,40)(H2,31,32,38).

What are the key properties of 4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?

4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 561.58 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68866728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).