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

C19H18FN5O2 — CID 86301798

IUPAC4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3COC3)c2cn1
InChIInChI=1S/C19H18FN5O2/c1-19(2,26)4-3-11-5-13-14(17-15(20)6-23-18(21)24-17)8-25(12-9-27-10-12)16(13)7-22-11/h5-8,12,26H,9-10H2,1-2H3,(H2,21,23,24)
InChIKeyYFRDKBXZGSVXDO-UHFFFAOYSA-N
MW367.38 g/mol
LogP1.91
Rot. Bonds2

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

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 86301798) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 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-methylbut-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-methylbut-3-yn-2-ol
PubChem CID86301798
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3COC3)c2cn1
InChIInChI=1S/C19H18FN5O2/c1-19(2,26)4-3-11-5-13-14(17-15(20)6-23-18(21)24-17)8-25(12-9-27-10-12)16(13)7-22-11/h5-8,12,26H,9-10H2,1-2H3,(H2,21,23,24)
InChIKeyYFRDKBXZGSVXDO-UHFFFAOYSA-N
XLogP1.91
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-methylbut-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-methylbut-3-yn-2-ol (CID 86301798) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-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-methylbut-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-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3COC3)c2cn1.
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-methylbut-3-yn-2-ol?
The InChIKey is YFRDKBXZGSVXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2/c1-19(2,26)4-3-11-5-13-14(17-15(20)6-23-18(21)24-17)8-25(12-9-27-10-12)16(13)7-22-11/h5-8,12,26H,9-10H2,1-2H3,(H2,21,23,24).
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-methylbut-3-yn-2-ol?
4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 367.38 g/mol, XLogP of 1.91, 2 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-methylbut-3-yn-2-ol is sourced from PubChem (CID 86301798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).