N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C26H30FN7O — CID 123286315

About N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 123286315) has the molecular formula C26H30FN7O and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 123286315
• Molecular Formula: C26H30FN7O
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.25
• IUPAC Name: N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CCN(CCC)C4)cc3)ncc2F)c1
• InChI: InChI=1S/C26H30FN7O/c1-3-13-34-14-12-22(17-34)29-18-8-10-19(11-9-18)32-26-28-16-23(27)25(33-26)31-21-7-5-6-20(15-21)30-24(35)4-2/h4-11,15-16,22,29H,2-3,12-14,17H2,1H3,(H,30,35)(H2,28,31,32,33)
• InChIKey: OWKKLOXQAHCDGK-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 123286315) is N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CCN(CCC)C4)cc3)ncc2F)c1.

What is the InChIKey of N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is OWKKLOXQAHCDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O/c1-3-13-34-14-12-22(17-34)29-18-8-10-19(11-9-18)32-26-28-16-23(27)25(33-26)31-21-7-5-6-20(15-21)30-24(35)4-2/h4-11,15-16,22,29H,2-3,12-14,17H2,1H3,(H,30,35)(H2,28,31,32,33).

What are the key properties of N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 475.57 g/mol, XLogP of 5.12, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 123286315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).