4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol

C21H19F2N5O2 — CID 86302110

IUPAC4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol
SMILESNc1ncc(F)c(-c2cn(C3COC3)c3cnc(C#CC(O)(CF)C4CC4)cc23)n1
InChIInChI=1S/C21H19F2N5O2/c22-11-21(29,12-1-2-12)4-3-13-5-15-16(19-17(23)6-26-20(24)27-19)8-28(14-9-30-10-14)18(15)7-25-13/h5-8,12,14,29H,1-2,9-11H2,(H2,24,26,27)
InChIKeyFMARCGURHHYIHS-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.25
Rot. Bonds4

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol (PubChem CID 86302110) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol
PubChem CID86302110
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol
SMILESNc1ncc(F)c(-c2cn(C3COC3)c3cnc(C#CC(O)(CF)C4CC4)cc23)n1
InChIInChI=1S/C21H19F2N5O2/c22-11-21(29,12-1-2-12)4-3-13-5-15-16(19-17(23)6-26-20(24)27-19)8-28(14-9-30-10-14)18(15)7-25-13/h5-8,12,14,29H,1-2,9-11H2,(H2,24,26,27)
InChIKeyFMARCGURHHYIHS-UHFFFAOYSA-N
XLogP2.25
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol?
The IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol (CID 86302110) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol.
What is the SMILES notation for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol?
The canonical SMILES for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol is Nc1ncc(F)c(-c2cn(C3COC3)c3cnc(C#CC(O)(CF)C4CC4)cc23)n1.
What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol?
The InChIKey is FMARCGURHHYIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c22-11-21(29,12-1-2-12)4-3-13-5-15-16(19-17(23)6-26-20(24)27-19)8-28(14-9-30-10-14)18(15)7-25-13/h5-8,12,14,29H,1-2,9-11H2,(H2,24,26,27).
What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol?
4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol has a molecular weight of 411.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropyl-1-fluorobut-3-yn-2-ol is sourced from PubChem (CID 86302110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).