N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid

C23H23F4N5O4 — CID 68622167

About N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid

N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68622167) has the molecular formula C23H23F4N5O4 and a molecular weight of 509.46 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68622167
• Molecular Formula: C23H23F4N5O4
• Molecular Weight: 509.46 g/mol
• Exact Mass: 509.17
• IUPAC Name: N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1C1CC1)c1ccco1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22FN5O2.C2HF3O2/c22-15-4-1-5-16(12-15)26-21-25-13-17(14-7-8-14)19(27-21)23-9-3-10-24-20(28)18-6-2-11-29-18;3-2(4,5)1(6)7/h1-2,4-6,11-14H,3,7-10H2,(H,24,28)(H2,23,25,26,27);(H,6,7)
• InChIKey: HOUXBAIUEKVQBT-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 129.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
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 N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (CID 68622167) is N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1C1CC1)c1ccco1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is HOUXBAIUEKVQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2.C2HF3O2/c22-15-4-1-5-16(12-15)26-21-25-13-17(14-7-8-14)19(27-21)23-9-3-10-24-20(28)18-6-2-11-29-18;3-2(4,5)1(6)7/h1-2,4-6,11-14H,3,7-10H2,(H,24,28)(H2,23,25,26,27);(H,6,7).

What are the key properties of N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 509.46 g/mol, XLogP of 4.70, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68622167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).