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

C18H22FN5O3 — CID 24776919

IUPACtert-butyl 2-(2-aminopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(N)n3)n2CCF)C1=O
InChIInChI=1S/C18H22FN5O3/c1-18(2,3)27-17(26)24-8-5-13-11(15(24)25)10-14(23(13)9-6-19)12-4-7-21-16(20)22-12/h4,7,10H,5-6,8-9H2,1-3H3,(H2,20,21,22)
InChIKeyHJPZWCFJTKESRJ-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.43
Rot. Bonds3

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

tert-butyl 2-(2-aminopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 24776919) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is tert-butyl 2-(2-aminopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-aminopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID24776919
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Nametert-butyl 2-(2-aminopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(N)n3)n2CCF)C1=O
InChIInChI=1S/C18H22FN5O3/c1-18(2,3)27-17(26)24-8-5-13-11(15(24)25)10-14(23(13)9-6-19)12-4-7-21-16(20)22-12/h4,7,10H,5-6,8-9H2,1-3H3,(H2,20,21,22)
InChIKeyHJPZWCFJTKESRJ-UHFFFAOYSA-N
XLogP2.43
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 24776919) is tert-butyl 2-(2-aminopyrimidin-4-yl)-1-(2-fluoroethyl)-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-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2-aminopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(N)n3)n2CCF)C1=O.
What is the InChIKey of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is HJPZWCFJTKESRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-18(2,3)27-17(26)24-8-5-13-11(15(24)25)10-14(23(13)9-6-19)12-4-7-21-16(20)22-12/h4,7,10H,5-6,8-9H2,1-3H3,(H2,20,21,22).
What are the key properties of tert-butyl 2-(2-aminopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(2-aminopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 375.40 g/mol, XLogP of 2.43, 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-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 24776919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).