2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine

C24H31FN8O2 — CID 67400906

About 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine

2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine (PubChem CID 67400906) has the molecular formula C24H31FN8O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine.

Molecular Properties

• Compound Name: 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine
• PubChem CID: 67400906
• Molecular Formula: C24H31FN8O2
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.26
• IUPAC Name: 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine
• SMILES: CCCNC(=O)/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(NCCO)c3)n2)c1.CN
• InChI: InChI=1S/C23H26FN7O2.CH5N/c1-2-9-26-21(33)15-27-17-6-4-8-19(13-17)30-23-28-14-20(24)22(31-23)29-18-7-3-5-16(12-18)25-10-11-32;1-2/h3-8,12-15,25,32H,2,9-11H2,1H3,(H,26,33)(H2,28,29,30,31);2H2,1H3/b27-15+
• InChIKey: HFWPZMCYMYIRCE-VVGWLSNUSA-N
• XLogP: 3.31
• TPSA: 149.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine?

The IUPAC name of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine (CID 67400906) is 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine.

What is the SMILES notation for 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine?

The canonical SMILES for 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine is CCCNC(=O)/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(NCCO)c3)n2)c1.CN.

What is the InChIKey of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine?

The InChIKey is HFWPZMCYMYIRCE-VVGWLSNUSA-N. The full InChI is InChI=1S/C23H26FN7O2.CH5N/c1-2-9-26-21(33)15-27-17-6-4-8-19(13-17)30-23-28-14-20(24)22(31-23)29-18-7-3-5-16(12-18)25-10-11-32;1-2/h3-8,12-15,25,32H,2,9-11H2,1H3,(H,26,33)(H2,28,29,30,31);2H2,1H3/b27-15+;.

What are the key properties of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine?

2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine has a molecular weight of 482.56 g/mol, XLogP of 3.31, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]phenyl]imino-N-propylacetamide;methanamine is sourced from PubChem (CID 67400906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).