N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C32H34FN9O2 — CID 155680259

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155680259) has the molecular formula C32H34FN9O2 and a molecular weight of 595.68 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155680259
• Molecular Formula: C32H34FN9O2
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.28
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3nc(Nc4ccc(F)cc4)n(-c4ccccc4)c3n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C32H34FN9O2/c1-6-29(43)36-24-18-25(28(44-5)19-27(24)41(4)17-16-40(2)3)37-31-34-20-26-30(39-31)42(23-10-8-7-9-11-23)32(38-26)35-22-14-12-21(33)13-15-22/h6-15,18-20H,1,16-17H2,2-5H3,(H,35,38)(H,36,43)(H,34,37,39)
• InChIKey: HDOSGOVOLYIRIU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 112.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155680259) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3nc(Nc4ccc(F)cc4)n(-c4ccccc4)c3n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is HDOSGOVOLYIRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN9O2/c1-6-29(43)36-24-18-25(28(44-5)19-27(24)41(4)17-16-40(2)3)37-31-34-20-26-30(39-31)42(23-10-8-7-9-11-23)32(38-26)35-22-14-12-21(33)13-15-22/h6-15,18-20H,1,16-17H2,2-5H3,(H,35,38)(H,36,43)(H,34,37,39).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 595.68 g/mol, XLogP of 5.57, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155680259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).