tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate

C33H36F2N8O8 — CID 146363568

IUPACtert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)ncnc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C33H36F2N8O8/c1-33(2,3)51-32(48)43-24(40-26-27(43)36-18-37-29(26)50-23-14-13-19(34)16-20(23)35)17-42-15-9-11-22(30(42)46)38-28(45)21(39-31(47)49-6)10-7-8-12-25(44)41(4)5/h8-9,11-16,18,21H,7,10,17H2,1-6H3,(H,38,45)(H,39,47)/b12-8+/t21-/m0/s1
InChIKeyBTEJGAGOQKTVBP-HSRJRILOSA-N
MW710.70 g/mol
LogP3.98
Rot. Bonds11

About tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate

tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate (PubChem CID 146363568) has the molecular formula C33H36F2N8O8 and a molecular weight of 710.70 g/mol. Its IUPAC name is tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate
PubChem CID146363568
Molecular FormulaC33H36F2N8O8
Molecular Weight710.70 g/mol
Exact Mass710.26
IUPAC Nametert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate
SMILESCOC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)ncnc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C33H36F2N8O8/c1-33(2,3)51-32(48)43-24(40-26-27(43)36-18-37-29(26)50-23-14-13-19(34)16-20(23)35)17-42-15-9-11-22(30(42)46)38-28(45)21(39-31(47)49-6)10-7-8-12-25(44)41(4)5/h8-9,11-16,18,21H,7,10,17H2,1-6H3,(H,38,45)(H,39,47)/b12-8+/t21-/m0/s1
InChIKeyBTEJGAGOQKTVBP-HSRJRILOSA-N
XLogP3.98
TPSA188.87 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.70
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate?
The IUPAC name of tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate (CID 146363568) is tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate.
What is the SMILES notation for tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate?
The canonical SMILES for tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)ncnc3n2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate?
The InChIKey is BTEJGAGOQKTVBP-HSRJRILOSA-N. The full InChI is InChI=1S/C33H36F2N8O8/c1-33(2,3)51-32(48)43-24(40-26-27(43)36-18-37-29(26)50-23-14-13-19(34)16-20(23)35)17-42-15-9-11-22(30(42)46)38-28(45)21(39-31(47)49-6)10-7-8-12-25(44)41(4)5/h8-9,11-16,18,21H,7,10,17H2,1-6H3,(H,38,45)(H,39,47)/b12-8+/t21-/m0/s1.
What are the key properties of tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate?
tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate has a molecular weight of 710.70 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate is sourced from PubChem (CID 146363568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).