1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride

C46H53ClF4N16O2 — CID 158990294

About 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride

1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride (PubChem CID 158990294) has the molecular formula C46H53ClF4N16O2 and a molecular weight of 973.48 g/mol. Its IUPAC name is 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride
• PubChem CID: 158990294
• Molecular Formula: C46H53ClF4N16O2
• Molecular Weight: 973.48 g/mol
• Exact Mass: 972.42
• IUPAC Name: 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CCC(n2cnc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nc32)C1.CN1CCN(c2ccc(Nc3ncc4ncn(C5CCNC5)c4n3)c(F)c2F)CC1
• InChI: InChI=1S/C23H26F2N8O.C20H24F2N8.C3H3ClO/c1-3-19(34)32-7-6-15(13-32)33-14-27-17-12-26-23(29-22(17)33)28-16-4-5-18(21(25)20(16)24)31-10-8-30(2)9-11-31;1-28-6-8-29(9-7-28)16-3-2-14(17(21)18(16)22)26-20-24-11-15-19(27-20)30(12-25-15)13-4-5-23-10-13;1-2-3(4)5/h3-5,12,14-15H,1,6-11,13H2,2H3,(H,26,28,29);2-3,11-13,23H,4-10H2,1H3,(H,24,26,27);2H,1H2
• InChIKey: JQBOCRKSSGFINL-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 173.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.48
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride?

The IUPAC name of 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride (CID 158990294) is 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride.

What is the SMILES notation for 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride?

The canonical SMILES for 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCC(n2cnc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nc32)C1.CN1CCN(c2ccc(Nc3ncc4ncn(C5CCNC5)c4n3)c(F)c2F)CC1.

What is the InChIKey of 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride?

The InChIKey is JQBOCRKSSGFINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O.C20H24F2N8.C3H3ClO/c1-3-19(34)32-7-6-15(13-32)33-14-27-17-12-26-23(29-22(17)33)28-16-4-5-18(21(25)20(16)24)31-10-8-30(2)9-11-31;1-28-6-8-29(9-7-28)16-3-2-14(17(21)18(16)22)26-20-24-11-15-19(27-20)30(12-25-15)13-4-5-23-10-13;1-2-3(4)5/h3-5,12,14-15H,1,6-11,13H2,2H3,(H,26,28,29);2-3,11-13,23H,4-10H2,1H3,(H,24,26,27);2H,1H2.

What are the key properties of 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride?

1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride has a molecular weight of 973.48 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride is sourced from PubChem (CID 158990294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).