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

C22H23FN6O — CID 86302254

IUPAC4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCN1CC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1
InChIInChI=1S/C22H23FN6O/c1-22(30,13-3-4-13)6-5-14-7-16-17(20-18(23)8-26-21(24)27-20)12-29(19(16)9-25-14)15-10-28(2)11-15/h7-9,12-13,15,30H,3-4,10-11H2,1-2H3,(H2,24,26,27)
InChIKeyWWBFVYDXTHSDRE-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.21
Rot. Bonds3

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

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 86302254) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-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-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
PubChem CID86302254
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCN1CC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1
InChIInChI=1S/C22H23FN6O/c1-22(30,13-3-4-13)6-5-14-7-16-17(20-18(23)8-26-21(24)27-20)12-29(19(16)9-25-14)15-10-28(2)11-15/h7-9,12-13,15,30H,3-4,10-11H2,1-2H3,(H2,24,26,27)
InChIKeyWWBFVYDXTHSDRE-UHFFFAOYSA-N
XLogP2.21
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.21
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-(1-methylazetidin-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-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 86302254) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-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-(1-methylazetidin-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-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is CN1CC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1.
What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The InChIKey is WWBFVYDXTHSDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-22(30,13-3-4-13)6-5-14-7-16-17(20-18(23)8-26-21(24)27-20)12-29(19(16)9-25-14)15-10-28(2)11-15/h7-9,12-13,15,30H,3-4,10-11H2,1-2H3,(H2,24,26,27).
What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 406.47 g/mol, XLogP of 2.21, 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-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 86302254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).