N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide

C25H25F2N9O — CID 118420633

About N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide

N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide (PubChem CID 118420633) has the molecular formula C25H25F2N9O and a molecular weight of 505.53 g/mol. Its IUPAC name is N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide
• PubChem CID: 118420633
• Molecular Formula: C25H25F2N9O
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.22
• IUPAC Name: N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-n2cnc3c(N)nc(Nc4ccc(N5CCN(C)CC5)c(F)c4)nc32)ccc1F
• InChI: InChI=1S/C25H25F2N9O/c1-3-21(37)31-19-13-16(5-6-17(19)26)36-14-29-22-23(28)32-25(33-24(22)36)30-15-4-7-20(18(27)12-15)35-10-8-34(2)9-11-35/h3-7,12-14H,1,8-11H2,2H3,(H,31,37)(H3,28,30,32,33)
• InChIKey: LMODBJJEGWSYKM-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 117.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide (CID 118420633) is N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide?

The canonical SMILES for N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(-n2cnc3c(N)nc(Nc4ccc(N5CCN(C)CC5)c(F)c4)nc32)ccc1F.

What is the InChIKey of N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide?

The InChIKey is LMODBJJEGWSYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N9O/c1-3-21(37)31-19-13-16(5-6-17(19)26)36-14-29-22-23(28)32-25(33-24(22)36)30-15-4-7-20(18(27)12-15)35-10-8-34(2)9-11-35/h3-7,12-14H,1,8-11H2,2H3,(H,31,37)(H3,28,30,32,33).

What are the key properties of N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide?

N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide has a molecular weight of 505.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 118420633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).