tert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate

C27H29N7O4 — CID 138677139

IUPACtert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)n(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H29N7O4/c1-27(2,3)38-26(37)32-14-13-20(15-32)34-23-21(22(28)29-16-30-23)33(25(34)36)19-11-9-18(10-12-19)31-24(35)17-7-5-4-6-8-17/h4-12,16,20H,13-15H2,1-3H3,(H,31,35)(H2,28,29,30)
InChIKeySVCPLQSFXRAWHG-UHFFFAOYSA-N
MW515.57 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate (PubChem CID 138677139) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is tert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
PubChem CID138677139
Molecular FormulaC27H29N7O4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Nametert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)n(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H29N7O4/c1-27(2,3)38-26(37)32-14-13-20(15-32)34-23-21(22(28)29-16-30-23)33(25(34)36)19-11-9-18(10-12-19)31-24(35)17-7-5-4-6-8-17/h4-12,16,20H,13-15H2,1-3H3,(H,31,35)(H2,28,29,30)
InChIKeySVCPLQSFXRAWHG-UHFFFAOYSA-N
XLogP3.60
TPSA137.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate (CID 138677139) is tert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=O)n(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?
The InChIKey is SVCPLQSFXRAWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-27(2,3)38-26(37)32-14-13-20(15-32)34-23-21(22(28)29-16-30-23)33(25(34)36)19-11-9-18(10-12-19)31-24(35)17-7-5-4-6-8-17/h4-12,16,20H,13-15H2,1-3H3,(H,31,35)(H2,28,29,30).
What are the key properties of tert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138677139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).