tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride

C26H33FN4O5 — CID 171650519

IUPACtert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride
SMILESCC(C)(C)OC(=O)N1Cc2nc(OCC34CCCN3CCC4)nc(OCc3ccccc3)c2C1=O.F
InChIInChI=1S/C26H32N4O5.FH/c1-25(2,3)35-24(32)30-15-19-20(22(30)31)21(33-16-18-9-5-4-6-10-18)28-23(27-19)34-17-26-11-7-13-29(26)14-8-12-26;/h4-6,9-10H,7-8,11-17H2,1-3H3;1H
InChIKeyHXZYBDIALDWVGC-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.11
Rot. Bonds6

About tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride

tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride (PubChem CID 171650519) has the molecular formula C26H33FN4O5 and a molecular weight of 500.57 g/mol. Its IUPAC name is tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride.

Molecular Properties

Compound Nametert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride
PubChem CID171650519
Molecular FormulaC26H33FN4O5
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC Nametert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride
SMILESCC(C)(C)OC(=O)N1Cc2nc(OCC34CCCN3CCC4)nc(OCc3ccccc3)c2C1=O.F
InChIInChI=1S/C26H32N4O5.FH/c1-25(2,3)35-24(32)30-15-19-20(22(30)31)21(33-16-18-9-5-4-6-10-18)28-23(27-19)34-17-26-11-7-13-29(26)14-8-12-26;/h4-6,9-10H,7-8,11-17H2,1-3H3;1H
InChIKeyHXZYBDIALDWVGC-UHFFFAOYSA-N
XLogP4.11
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride?
The IUPAC name of tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride (CID 171650519) is tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride.
What is the SMILES notation for tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride?
The canonical SMILES for tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride is CC(C)(C)OC(=O)N1Cc2nc(OCC34CCCN3CCC4)nc(OCc3ccccc3)c2C1=O.F.
What is the InChIKey of tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride?
The InChIKey is HXZYBDIALDWVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5.FH/c1-25(2,3)35-24(32)30-15-19-20(22(30)31)21(33-16-18-9-5-4-6-10-18)28-23(27-19)34-17-26-11-7-13-29(26)14-8-12-26;/h4-6,9-10H,7-8,11-17H2,1-3H3;1H.
What are the key properties of tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride?
tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride has a molecular weight of 500.57 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-4-phenylmethoxy-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate;hydrofluoride is sourced from PubChem (CID 171650519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).