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

C23H31N5O5 — CID 90133869

IUPACtert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(N)n3)n2CCOC2CCCCO2)C1=O
InChIInChI=1S/C23H31N5O5/c1-23(2,3)33-22(30)28-10-8-17-15(20(28)29)14-18(16-7-9-25-21(24)26-16)27(17)11-13-32-19-6-4-5-12-31-19/h7,9,14,19H,4-6,8,10-13H2,1-3H3,(H2,24,25,26)
InChIKeySNFRJAHNUDFVFM-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.00
Rot. Bonds5

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

tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 90133869) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID90133869
Molecular FormulaC23H31N5O5
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Nametert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(N)n3)n2CCOC2CCCCO2)C1=O
InChIInChI=1S/C23H31N5O5/c1-23(2,3)33-22(30)28-10-8-17-15(20(28)29)14-18(16-7-9-25-21(24)26-16)27(17)11-13-32-19-6-4-5-12-31-19/h7,9,14,19H,4-6,8,10-13H2,1-3H3,(H2,24,25,26)
InChIKeySNFRJAHNUDFVFM-UHFFFAOYSA-N
XLogP3.00
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 90133869) is tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-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-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(N)n3)n2CCOC2CCCCO2)C1=O.
What is the InChIKey of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is SNFRJAHNUDFVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5/c1-23(2,3)33-22(30)28-10-8-17-15(20(28)29)14-18(16-7-9-25-21(24)26-16)27(17)11-13-32-19-6-4-5-12-31-19/h7,9,14,19H,4-6,8,10-13H2,1-3H3,(H2,24,25,26).
What are the key properties of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-aminopyrimidin-4-yl)-1-[2-(oxan-2-yloxy)ethyl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 90133869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).