tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone

C49H61F5N16O5 — CID 159854485

About tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone

tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone (PubChem CID 159854485) has the molecular formula C49H61F5N16O5 and a molecular weight of 1049.12 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 159854485
• Molecular Formula: C49H61F5N16O5
• Molecular Weight: 1049.12 g/mol
• Exact Mass: 1048.49
• IUPAC Name: tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cnc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4F)nc32)C1.O=C(N1CCC(n2cnc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4F)nc32)C1)C(F)(F)F
• InChI: InChI=1S/C26H35FN8O3.C23H26F4N8O2/c1-26(2,3)38-25(37)34-7-6-19(16-34)35-17-29-22-15-28-24(31-23(22)35)30-21-5-4-18(14-20(21)27)33-10-8-32(9-11-33)12-13-36;24-17-11-15(33-7-5-32(6-8-33)9-10-36)1-2-18(17)30-22-28-12-19-20(31-22)35(14-29-19)16-3-4-34(13-16)21(37)23(25,26)27/h4-5,14-15,17,19,36H,6-13,16H2,1-3H3,(H,28,30,31);1-2,11-12,14,16,36H,3-10,13H2,(H,28,30,31)
• InChIKey: NQITYCKQVCDUAQ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 214.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.12
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone (CID 159854485) is tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone is CC(C)(C)OC(=O)N1CCC(n2cnc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4F)nc32)C1.O=C(N1CCC(n2cnc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4F)nc32)C1)C(F)(F)F.

What is the InChIKey of tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is NQITYCKQVCDUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN8O3.C23H26F4N8O2/c1-26(2,3)38-25(37)34-7-6-19(16-34)35-17-29-22-15-28-24(31-23(22)35)30-21-5-4-18(14-20(21)27)33-10-8-32(9-11-33)12-13-36;24-17-11-15(33-7-5-32(6-8-33)9-10-36)1-2-18(17)30-22-28-12-19-20(31-22)35(14-29-19)16-3-4-34(13-16)21(37)23(25,26)27/h4-5,14-15,17,19,36H,6-13,16H2,1-3H3,(H,28,30,31);1-2,11-12,14,16,36H,3-10,13H2,(H,28,30,31).

What are the key properties of tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone?

tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 1049.12 g/mol, XLogP of 5.16, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 159854485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).