tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate

C25H28F2N4O3 — CID 53488059

IUPACtert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate
SMILESCN1C(=O)C2CN(Cc3ccccc3)CC2(c2cc(F)ccc2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H28F2N4O3/c1-24(2,3)34-23(33)28-22-29-25(18-12-17(26)10-11-20(18)27)15-31(13-16-8-6-5-7-9-16)14-19(25)21(32)30(22)4/h5-12,19H,13-15H2,1-4H3,(H,28,29,33)
InChIKeyLEHISFJBLFYMAM-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate

tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate (PubChem CID 53488059) has the molecular formula C25H28F2N4O3 and a molecular weight of 470.52 g/mol. Its IUPAC name is tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate
PubChem CID53488059
Molecular FormulaC25H28F2N4O3
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Nametert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate
SMILESCN1C(=O)C2CN(Cc3ccccc3)CC2(c2cc(F)ccc2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H28F2N4O3/c1-24(2,3)34-23(33)28-22-29-25(18-12-17(26)10-11-20(18)27)15-31(13-16-8-6-5-7-9-16)14-19(25)21(32)30(22)4/h5-12,19H,13-15H2,1-4H3,(H,28,29,33)
InChIKeyLEHISFJBLFYMAM-UHFFFAOYSA-N
XLogP3.64
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate (CID 53488059) is tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate is CN1C(=O)C2CN(Cc3ccccc3)CC2(c2cc(F)ccc2F)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate?
The InChIKey is LEHISFJBLFYMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3/c1-24(2,3)34-23(33)28-22-29-25(18-12-17(26)10-11-20(18)27)15-31(13-16-8-6-5-7-9-16)14-19(25)21(32)30(22)4/h5-12,19H,13-15H2,1-4H3,(H,28,29,33).
What are the key properties of tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate?
tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate has a molecular weight of 470.52 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-benzyl-7a-(2,5-difluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 53488059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).