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

C24H27FN6O — CID 86302256

IUPAC4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCCN1CCC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1
InChIInChI=1S/C24H27FN6O/c1-3-30-9-7-17(13-30)31-14-19(22-20(25)11-28-23(26)29-22)18-10-16(27-12-21(18)31)6-8-24(2,32)15-4-5-15/h10-12,14-15,17,32H,3-5,7,9,13H2,1-2H3,(H2,26,28,29)
InChIKeyMUCOCXNIMODFQD-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.99
Rot. Bonds4

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpyrrolidin-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-ethylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 86302256) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpyrrolidin-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-ethylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
PubChem CID86302256
Molecular FormulaC24H27FN6O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCCN1CCC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1
InChIInChI=1S/C24H27FN6O/c1-3-30-9-7-17(13-30)31-14-19(22-20(25)11-28-23(26)29-22)18-10-16(27-12-21(18)31)6-8-24(2,32)15-4-5-15/h10-12,14-15,17,32H,3-5,7,9,13H2,1-2H3,(H2,26,28,29)
InChIKeyMUCOCXNIMODFQD-UHFFFAOYSA-N
XLogP2.99
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.99
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-ethylpyrrolidin-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-ethylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 86302256) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpyrrolidin-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-ethylpyrrolidin-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-ethylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is CCN1CCC(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-ethylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The InChIKey is MUCOCXNIMODFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O/c1-3-30-9-7-17(13-30)31-14-19(22-20(25)11-28-23(26)29-22)18-10-16(27-12-21(18)31)6-8-24(2,32)15-4-5-15/h10-12,14-15,17,32H,3-5,7,9,13H2,1-2H3,(H2,26,28,29).
What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpyrrolidin-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-ethylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 434.52 g/mol, XLogP of 2.99, 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-(1-ethylpyrrolidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 86302256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).