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

C20H24F3N5O3 — CID 69452819

IUPACtert-butyl 2-(2-aminopyrimidin-4-yl)-7-ethyl-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)C(=O)c2cc(-c3ccnc(N)n3)n(CC(F)(F)F)c21
InChIInChI=1S/C20H24F3N5O3/c1-5-11-9-27(18(30)31-19(2,3)4)16(29)12-8-14(13-6-7-25-17(24)26-13)28(15(11)12)10-20(21,22)23/h6-8,11H,5,9-10H2,1-4H3,(H2,24,25,26)
InChIKeyDLZLDZGCXODCFG-UHFFFAOYSA-N
MW439.44 g/mol
LogP3.97
Rot. Bonds3

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

tert-butyl 2-(2-aminopyrimidin-4-yl)-7-ethyl-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 69452819) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is tert-butyl 2-(2-aminopyrimidin-4-yl)-7-ethyl-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-aminopyrimidin-4-yl)-7-ethyl-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID69452819
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC Nametert-butyl 2-(2-aminopyrimidin-4-yl)-7-ethyl-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)C(=O)c2cc(-c3ccnc(N)n3)n(CC(F)(F)F)c21
InChIInChI=1S/C20H24F3N5O3/c1-5-11-9-27(18(30)31-19(2,3)4)16(29)12-8-14(13-6-7-25-17(24)26-13)28(15(11)12)10-20(21,22)23/h6-8,11H,5,9-10H2,1-4H3,(H2,24,25,26)
InChIKeyDLZLDZGCXODCFG-UHFFFAOYSA-N
XLogP3.97
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-aminopyrimidin-4-yl)-7-ethyl-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2-aminopyrimidin-4-yl)-7-ethyl-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 69452819) is tert-butyl 2-(2-aminopyrimidin-4-yl)-7-ethyl-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-aminopyrimidin-4-yl)-7-ethyl-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2-aminopyrimidin-4-yl)-7-ethyl-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CCC1CN(C(=O)OC(C)(C)C)C(=O)c2cc(-c3ccnc(N)n3)n(CC(F)(F)F)c21.
What is the InChIKey of tert-butyl 2-(2-aminopyrimidin-4-yl)-7-ethyl-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is DLZLDZGCXODCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3/c1-5-11-9-27(18(30)31-19(2,3)4)16(29)12-8-14(13-6-7-25-17(24)26-13)28(15(11)12)10-20(21,22)23/h6-8,11H,5,9-10H2,1-4H3,(H2,24,25,26).
What are the key properties of tert-butyl 2-(2-aminopyrimidin-4-yl)-7-ethyl-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(2-aminopyrimidin-4-yl)-7-ethyl-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 439.44 g/mol, XLogP of 3.97, 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)-7-ethyl-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 69452819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).