tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate

C56H82F2N16O8 — CID 160769880

About tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate (PubChem CID 160769880) has the molecular formula C56H82F2N16O8 and a molecular weight of 1145.37 g/mol. Its IUPAC name is tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate
• PubChem CID: 160769880
• Molecular Formula: C56H82F2N16O8
• Molecular Weight: 1145.37 g/mol
• Exact Mass: 1144.65
• IUPAC Name: tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3F)ncc2N)C1.CCOC(OCC)OCCN1CCN(c2ccc(Nc3ncc4ncn(C5CCN(C(=O)OC(C)(C)C)C5)c4n3)c(F)c2)CC1
• InChI: InChI=1S/C31H45FN8O5.C25H37FN8O3/c1-6-42-30(43-7-2)44-17-16-37-12-14-38(15-13-37)22-8-9-25(24(32)18-22)35-28-33-19-26-27(36-28)40(21-34-26)23-10-11-39(20-23)29(41)45-31(3,4)5;1-25(2,3)37-24(36)34-7-6-17(16-34)29-22-20(27)15-28-23(31-22)30-21-5-4-18(14-19(21)26)33-10-8-32(9-11-33)12-13-35/h8-9,18-19,21,23,30H,6-7,10-17,20H2,1-5H3,(H,33,35,36);4-5,14-15,17,35H,6-13,16,27H2,1-3H3,(H2,28,29,30,31)
• InChIKey: RZEBZCYDWHQFBF-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 251.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.37
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate (CID 160769880) is tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CCO)CC4)cc3F)ncc2N)C1.CCOC(OCC)OCCN1CCN(c2ccc(Nc3ncc4ncn(C5CCN(C(=O)OC(C)(C)C)C5)c4n3)c(F)c2)CC1.

What is the InChIKey of tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate?

The InChIKey is RZEBZCYDWHQFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FN8O5.C25H37FN8O3/c1-6-42-30(43-7-2)44-17-16-37-12-14-38(15-13-37)22-8-9-25(24(32)18-22)35-28-33-19-26-27(36-28)40(21-34-26)23-10-11-39(20-23)29(41)45-31(3,4)5;1-25(2,3)37-24(36)34-7-6-17(16-34)29-22-20(27)15-28-23(31-22)30-21-5-4-18(14-19(21)26)33-10-8-32(9-11-33)12-13-35/h8-9,18-19,21,23,30H,6-7,10-17,20H2,1-5H3,(H,33,35,36);4-5,14-15,17,35H,6-13,16,27H2,1-3H3,(H2,28,29,30,31).

What are the key properties of tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate has a molecular weight of 1145.37 g/mol, XLogP of 6.86, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-amino-2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[2-[4-[4-[2-(diethoxymethoxy)ethyl]piperazin-1-yl]-2-fluoroanilino]purin-9-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 160769880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).