tert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate

C30H33N7O3 — CID 131964876

IUPACtert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate
SMILESC=C(C)CC1(C)c2cc(-c3ncnc4c3nc(-c3cnc(C)nc3)n4CC)ccc2C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H33N7O3/c1-9-36-25(20-14-31-18(4)32-15-20)35-24-23(33-16-34-26(24)36)19-10-11-21-22(12-19)30(8,13-17(2)3)37(27(21)38)28(39)40-29(5,6)7/h10-12,14-16H,2,9,13H2,1,3-8H3
InChIKeySWJBYUQKWAQXOC-UHFFFAOYSA-N
MW539.64 g/mol
LogP5.85
Rot. Bonds5

About tert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate

tert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate (PubChem CID 131964876) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is tert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate
PubChem CID131964876
Molecular FormulaC30H33N7O3
Molecular Weight539.64 g/mol
Exact Mass539.26
IUPAC Nametert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate
SMILESC=C(C)CC1(C)c2cc(-c3ncnc4c3nc(-c3cnc(C)nc3)n4CC)ccc2C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H33N7O3/c1-9-36-25(20-14-31-18(4)32-15-20)35-24-23(33-16-34-26(24)36)19-10-11-21-22(12-19)30(8,13-17(2)3)37(27(21)38)28(39)40-29(5,6)7/h10-12,14-16H,2,9,13H2,1,3-8H3
InChIKeySWJBYUQKWAQXOC-UHFFFAOYSA-N
XLogP5.85
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate?
The IUPAC name of tert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate (CID 131964876) is tert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate is C=C(C)CC1(C)c2cc(-c3ncnc4c3nc(-c3cnc(C)nc3)n4CC)ccc2C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate?
The InChIKey is SWJBYUQKWAQXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c1-9-36-25(20-14-31-18(4)32-15-20)35-24-23(33-16-34-26(24)36)19-10-11-21-22(12-19)30(8,13-17(2)3)37(27(21)38)28(39)40-29(5,6)7/h10-12,14-16H,2,9,13H2,1,3-8H3.
What are the key properties of tert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate?
tert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate has a molecular weight of 539.64 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1-methyl-1-(2-methylprop-2-enyl)-3-oxoisoindole-2-carboxylate is sourced from PubChem (CID 131964876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).