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

C25H29FN6O — CID 86301955

IUPAC4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCCN1CCCC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1
InChIInChI=1S/C25H29FN6O/c1-3-31-10-4-5-18(14-31)32-15-20(23-21(26)12-29-24(27)30-23)19-11-17(28-13-22(19)32)8-9-25(2,33)16-6-7-16/h11-13,15-16,18,33H,3-7,10,14H2,1-2H3,(H2,27,29,30)
InChIKeyXHVIAZNZTKPFKU-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.38
Rot. Bonds4

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-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-ethylpiperidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 86301955) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-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-ethylpiperidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
PubChem CID86301955
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCCN1CCCC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1
InChIInChI=1S/C25H29FN6O/c1-3-31-10-4-5-18(14-31)32-15-20(23-21(26)12-29-24(27)30-23)19-11-17(28-13-22(19)32)8-9-25(2,33)16-6-7-16/h11-13,15-16,18,33H,3-7,10,14H2,1-2H3,(H2,27,29,30)
InChIKeyXHVIAZNZTKPFKU-UHFFFAOYSA-N
XLogP3.38
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.38
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-ethylpiperidin-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-ethylpiperidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 86301955) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-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-ethylpiperidin-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-ethylpiperidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is CCN1CCCC(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-ethylpiperidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?
The InChIKey is XHVIAZNZTKPFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-3-31-10-4-5-18(14-31)32-15-20(23-21(26)12-29-24(27)30-23)19-11-17(28-13-22(19)32)8-9-25(2,33)16-6-7-16/h11-13,15-16,18,33H,3-7,10,14H2,1-2H3,(H2,27,29,30).
What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-ethylpiperidin-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-ethylpiperidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 448.55 g/mol, XLogP of 3.38, 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-ethylpiperidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 86301955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).