tert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C23H25N5O3 — CID 24776921

IUPACtert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(N)n3)n2Cc2ccccc2)C1=O
InChIInChI=1S/C23H25N5O3/c1-23(2,3)31-22(30)27-12-10-18-16(20(27)29)13-19(17-9-11-25-21(24)26-17)28(18)14-15-7-5-4-6-8-15/h4-9,11,13H,10,12,14H2,1-3H3,(H2,24,25,26)
InChIKeyQGSNLLZQLPIKST-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 24776921) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is tert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID24776921
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Nametert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(N)n3)n2Cc2ccccc2)C1=O
InChIInChI=1S/C23H25N5O3/c1-23(2,3)31-22(30)27-12-10-18-16(20(27)29)13-19(17-9-11-25-21(24)26-17)28(18)14-15-7-5-4-6-8-15/h4-9,11,13H,10,12,14H2,1-3H3,(H2,24,25,26)
InChIKeyQGSNLLZQLPIKST-UHFFFAOYSA-N
XLogP3.51
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 1-methyl-2-[2-[methyl(phenylmethoxycarbonyl)amino]-4-pyridinyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 90134026
tert-butyl 2-(2-aminopyrimidin-4-yl)-1-methyl-3-[(3-nitrophenyl)methyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 67285760
tert-butyl 2-[2-amino-5-[2-[3-(3-phenylpropanoylamino)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 118451902
tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 118452002
tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 86665145
tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 66523378
tert-butyl 2-[2-amino-5-[2-(3-aminophenyl)ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 158640367
tert-butyl 6-benzyl-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate
CID 86723941
tert-butyl 2-(2-aminopyrimidin-4-yl)-3-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 67284343
tert-butyl 6-benzyl-5,7-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 175695543
tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate
CID 138595647
tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
CID 44754983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 24776921) is tert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(N)n3)n2Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is QGSNLLZQLPIKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-23(2,3)31-22(30)27-12-10-18-16(20(27)29)13-19(17-9-11-25-21(24)26-17)28(18)14-15-7-5-4-6-8-15/h4-9,11,13H,10,12,14H2,1-3H3,(H2,24,25,26).
What are the key properties of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 419.49 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-aminopyrimidin-4-yl)-1-benzyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 24776921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).