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

C18H21FIN5O3 — CID 67286140

IUPACtert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3nc(N)ncc3I)n2CCF)C1=O
InChIInChI=1S/C18H21FIN5O3/c1-18(2,3)28-17(27)25-6-4-12-10(15(25)26)8-13(24(12)7-5-19)14-11(20)9-22-16(21)23-14/h8-9H,4-7H2,1-3H3,(H2,21,22,23)
InChIKeyKKOBWDJLGKZLBF-UHFFFAOYSA-N
MW501.30 g/mol
LogP3.03
Rot. Bonds3

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

tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 67286140) has the molecular formula C18H21FIN5O3 and a molecular weight of 501.30 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID67286140
Molecular FormulaC18H21FIN5O3
Molecular Weight501.30 g/mol
Exact Mass501.07
IUPAC Nametert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3nc(N)ncc3I)n2CCF)C1=O
InChIInChI=1S/C18H21FIN5O3/c1-18(2,3)28-17(27)25-6-4-12-10(15(25)26)8-13(24(12)7-5-19)14-11(20)9-22-16(21)23-14/h8-9H,4-7H2,1-3H3,(H2,21,22,23)
InChIKeyKKOBWDJLGKZLBF-UHFFFAOYSA-N
XLogP3.03
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.30
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 67286140) is tert-butyl 2-(2-amino-5-iodopyrimidin-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-amino-5-iodopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cc(-c3nc(N)ncc3I)n2CCF)C1=O.
What is the InChIKey of tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is KKOBWDJLGKZLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FIN5O3/c1-18(2,3)28-17(27)25-6-4-12-10(15(25)26)8-13(24(12)7-5-19)14-11(20)9-22-16(21)23-14/h8-9H,4-7H2,1-3H3,(H2,21,22,23).
What are the key properties of tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(2-amino-5-iodopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 501.30 g/mol, XLogP of 3.03, 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-amino-5-iodopyrimidin-4-yl)-1-(2-fluoroethyl)-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 67286140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).