tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate

C31H32F2N6O4 — CID 118525095

About tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 118525095) has the molecular formula C31H32F2N6O4 and a molecular weight of 590.63 g/mol. Its IUPAC name is tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 118525095
• Molecular Formula: C31H32F2N6O4
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.25
• IUPAC Name: tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(Cn2c(C#CCOc3c(F)cccc3F)nc3c(NC4CCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1
• InChI: InChI=1S/C31H32F2N6O4/c1-31(2,3)43-30(40)38-15-14-21(18-38)36-28-26-29(35-19-34-28)39(17-20-10-12-22(41-4)13-11-20)25(37-26)9-6-16-42-27-23(32)7-5-8-24(27)33/h5,7-8,10-13,19,21H,14-18H2,1-4H3,(H,34,35,36)
• InChIKey: XDZJFHPVQRQUID-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate (CID 118525095) is tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate is COc1ccc(Cn2c(C#CCOc3c(F)cccc3F)nc3c(NC4CCN(C(=O)OC(C)(C)C)C4)ncnc32)cc1.

What is the InChIKey of tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is XDZJFHPVQRQUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O4/c1-31(2,3)43-30(40)38-15-14-21(18-38)36-28-26-29(35-19-34-28)39(17-20-10-12-22(41-4)13-11-20)25(37-26)9-6-16-42-27-23(32)7-5-8-24(27)33/h5,7-8,10-13,19,21H,14-18H2,1-4H3,(H,34,35,36).

What are the key properties of tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate?

tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 590.63 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118525095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).