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

C21H20FN5O2 — CID 86301959

IUPAC4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3COC3)c2cn1)C1CC1
InChIInChI=1S/C21H20FN5O2/c1-21(28,12-2-3-12)5-4-13-6-15-16(19-17(22)7-25-20(23)26-19)9-27(14-10-29-11-14)18(15)8-24-13/h6-9,12,14,28H,2-3,10-11H2,1H3,(H2,23,25,26)
InChIKeyUVRFOWJZZAKAEB-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.30
Rot. Bonds3

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

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 86301959) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 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-cyclopropylbut-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-cyclopropylbut-3-yn-2-ol
PubChem CID86301959
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3COC3)c2cn1)C1CC1
InChIInChI=1S/C21H20FN5O2/c1-21(28,12-2-3-12)5-4-13-6-15-16(19-17(22)7-25-20(23)26-19)9-27(14-10-29-11-14)18(15)8-24-13/h6-9,12,14,28H,2-3,10-11H2,1H3,(H2,23,25,26)
InChIKeyUVRFOWJZZAKAEB-UHFFFAOYSA-N
XLogP2.30
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.30
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-cyclopropylbut-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-cyclopropylbut-3-yn-2-ol (CID 86301959) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-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-cyclopropylbut-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-cyclopropylbut-3-yn-2-ol is CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3COC3)c2cn1)C1CC1.
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-cyclopropylbut-3-yn-2-ol?
The InChIKey is UVRFOWJZZAKAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-21(28,12-2-3-12)5-4-13-6-15-16(19-17(22)7-25-20(23)26-19)9-27(14-10-29-11-14)18(15)8-24-13/h6-9,12,14,28H,2-3,10-11H2,1H3,(H2,23,25,26).
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-cyclopropylbut-3-yn-2-ol?
4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 393.42 g/mol, XLogP of 2.30, 3 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-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 86301959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).