N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide

C30H27FN8O2 — CID 118361623

About N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361623) has the molecular formula C30H27FN8O2 and a molecular weight of 550.60 g/mol. Its IUPAC name is N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 118361623
• Molecular Formula: C30H27FN8O2
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.22
• IUPAC Name: N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(Nc4cccc(F)c4)c23)c1
• InChI: InChI=1S/C30H27FN8O2/c1-2-25(40)32-21-8-3-6-19(16-21)27-26-28(33-22-9-4-7-20(31)17-22)37-38-29(26)36-30(35-27)34-23-10-5-11-24(18-23)39-12-14-41-15-13-39/h2-11,16-18H,1,12-15H2,(H,32,40)(H3,33,34,35,36,37,38)
• InChIKey: FWRYOZSHQKAMLC-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 120.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361623) is N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCOCC4)c3)nc3n[nH]c(Nc4cccc(F)c4)c23)c1.

What is the InChIKey of N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?

The InChIKey is FWRYOZSHQKAMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O2/c1-2-25(40)32-21-8-3-6-19(16-21)27-26-28(33-22-9-4-7-20(31)17-22)37-38-29(26)36-30(35-27)34-23-10-5-11-24(18-23)39-12-14-41-15-13-39/h2-11,16-18H,1,12-15H2,(H,32,40)(H3,33,34,35,36,37,38).

What are the key properties of N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?

N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 550.60 g/mol, XLogP of 5.61, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).