diethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate

C31H39ClN6O8 — CID 153379399

IUPACdiethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate
SMILESC#CC(Cn1cnc2c(NC(=O)OC(C)(C)C)nc(Cl)nc21)C(COC(Cc1ccc(N)cc1)(C(=O)OCC)C(=O)OCC)OC
InChIInChI=1S/C31H39ClN6O8/c1-8-20(16-38-18-34-23-24(35-28(32)37-25(23)38)36-29(41)46-30(4,5)6)22(42-7)17-45-31(26(39)43-9-2,27(40)44-10-3)15-19-11-13-21(33)14-12-19/h1,11-14,18,20,22H,9-10,15-17,33H2,2-7H3,(H,35,36,37,41)
InChIKeyZEDUKWBJOLURQJ-UHFFFAOYSA-N
MW659.14 g/mol
LogP3.80
Rot. Bonds14

About diethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate

diethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate (PubChem CID 153379399) has the molecular formula C31H39ClN6O8 and a molecular weight of 659.14 g/mol. Its IUPAC name is diethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate
PubChem CID153379399
Molecular FormulaC31H39ClN6O8
Molecular Weight659.14 g/mol
Exact Mass658.25
IUPAC Namediethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate
SMILESC#CC(Cn1cnc2c(NC(=O)OC(C)(C)C)nc(Cl)nc21)C(COC(Cc1ccc(N)cc1)(C(=O)OCC)C(=O)OCC)OC
InChIInChI=1S/C31H39ClN6O8/c1-8-20(16-38-18-34-23-24(35-28(32)37-25(23)38)36-29(41)46-30(4,5)6)22(42-7)17-45-31(26(39)43-9-2,27(40)44-10-3)15-19-11-13-21(33)14-12-19/h1,11-14,18,20,22H,9-10,15-17,33H2,2-7H3,(H,35,36,37,41)
InChIKeyZEDUKWBJOLURQJ-UHFFFAOYSA-N
XLogP3.80
TPSA179.01 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.14
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate?
The IUPAC name of diethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate (CID 153379399) is diethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate.
What is the SMILES notation for diethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate?
The canonical SMILES for diethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate is C#CC(Cn1cnc2c(NC(=O)OC(C)(C)C)nc(Cl)nc21)C(COC(Cc1ccc(N)cc1)(C(=O)OCC)C(=O)OCC)OC.
What is the InChIKey of diethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate?
The InChIKey is ZEDUKWBJOLURQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O8/c1-8-20(16-38-18-34-23-24(35-28(32)37-25(23)38)36-29(41)46-30(4,5)6)22(42-7)17-45-31(26(39)43-9-2,27(40)44-10-3)15-19-11-13-21(33)14-12-19/h1,11-14,18,20,22H,9-10,15-17,33H2,2-7H3,(H,35,36,37,41).
What are the key properties of diethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate?
diethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate has a molecular weight of 659.14 g/mol, XLogP of 3.80, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-aminophenyl)methyl]-2-[3-[[2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]methyl]-2-methoxypent-4-ynoxy]propanedioate is sourced from PubChem (CID 153379399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).