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

C25H27FN6O4 — CID 67285325

IUPACtert-butyl 1-(2-fluoroethyl)-4-oxo-2-[2-(phenylcarbamoylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(NC(=O)Nc4ccccc4)n3)n2CCF)C1=O
InChIInChI=1S/C25H27FN6O4/c1-25(2,3)36-24(35)32-13-10-19-17(21(32)33)15-20(31(19)14-11-26)18-9-12-27-22(29-18)30-23(34)28-16-7-5-4-6-8-16/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,27,28,29,30,34)
InChIKeyVJQWCRYDACKPHL-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.49
Rot. Bonds5

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

tert-butyl 1-(2-fluoroethyl)-4-oxo-2-[2-(phenylcarbamoylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 67285325) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is tert-butyl 1-(2-fluoroethyl)-4-oxo-2-[2-(phenylcarbamoylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-fluoroethyl)-4-oxo-2-[2-(phenylcarbamoylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID67285325
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC Nametert-butyl 1-(2-fluoroethyl)-4-oxo-2-[2-(phenylcarbamoylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(NC(=O)Nc4ccccc4)n3)n2CCF)C1=O
InChIInChI=1S/C25H27FN6O4/c1-25(2,3)36-24(35)32-13-10-19-17(21(32)33)15-20(31(19)14-11-26)18-9-12-27-22(29-18)30-23(34)28-16-7-5-4-6-8-16/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,27,28,29,30,34)
InChIKeyVJQWCRYDACKPHL-UHFFFAOYSA-N
XLogP4.49
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-fluoroethyl)-4-oxo-2-[2-(phenylcarbamoylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-(2-fluoroethyl)-4-oxo-2-[2-(phenylcarbamoylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 67285325) is tert-butyl 1-(2-fluoroethyl)-4-oxo-2-[2-(phenylcarbamoylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-fluoroethyl)-4-oxo-2-[2-(phenylcarbamoylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-(2-fluoroethyl)-4-oxo-2-[2-(phenylcarbamoylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(cc(-c3ccnc(NC(=O)Nc4ccccc4)n3)n2CCF)C1=O.
What is the InChIKey of tert-butyl 1-(2-fluoroethyl)-4-oxo-2-[2-(phenylcarbamoylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is VJQWCRYDACKPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-25(2,3)36-24(35)32-13-10-19-17(21(32)33)15-20(31(19)14-11-26)18-9-12-27-22(29-18)30-23(34)28-16-7-5-4-6-8-16/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,27,28,29,30,34).
What are the key properties of tert-butyl 1-(2-fluoroethyl)-4-oxo-2-[2-(phenylcarbamoylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 1-(2-fluoroethyl)-4-oxo-2-[2-(phenylcarbamoylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 494.53 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-fluoroethyl)-4-oxo-2-[2-(phenylcarbamoylamino)pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 67285325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).