tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate

C44H40F3N9O4 — CID 171068212

About tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate (PubChem CID 171068212) has the molecular formula C44H40F3N9O4 and a molecular weight of 815.86 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
• PubChem CID: 171068212
• Molecular Formula: C44H40F3N9O4
• Molecular Weight: 815.86 g/mol
• Exact Mass: 815.32
• IUPAC Name: tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)c(F)c3)c3cnc(Nc4ccccc4)nc32)C1
• InChI: InChI=1S/C44H40F3N9O4/c1-44(2,3)60-43(59)53-18-15-30(24-53)56-39-36(22-49-41(51-39)50-28-8-5-4-6-9-28)55(42(56)58)29-13-14-33(35(47)21-29)40(57)52-19-16-31-32-10-7-17-48-38(32)54(37(31)25-52)23-26-11-12-27(45)20-34(26)46/h4-14,17,20-22,30H,15-16,18-19,23-25H2,1-3H3,(H,49,50,51)/t30-/m0/s1
• InChIKey: MJHLFPNZPYVWFY-PMERELPUSA-N
• XLogP: 7.52
• TPSA: 132.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.86
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate (CID 171068212) is tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2c(=O)n(-c3ccc(C(=O)N4CCc5c(n(Cc6ccc(F)cc6F)c6ncccc56)C4)c(F)c3)c3cnc(Nc4ccccc4)nc32)C1.

What is the InChIKey of tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?

The InChIKey is MJHLFPNZPYVWFY-PMERELPUSA-N. The full InChI is InChI=1S/C44H40F3N9O4/c1-44(2,3)60-43(59)53-18-15-30(24-53)56-39-36(22-49-41(51-39)50-28-8-5-4-6-9-28)55(42(56)58)29-13-14-33(35(47)21-29)40(57)52-19-16-31-32-10-7-17-48-38(32)54(37(31)25-52)23-26-11-12-27(45)20-34(26)46/h4-14,17,20-22,30H,15-16,18-19,23-25H2,1-3H3,(H,49,50,51)/t30-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate has a molecular weight of 815.86 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[2-anilino-7-[4-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-fluorophenyl]-8-oxopurin-9-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171068212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).