4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol

C20H17N3O2 — CID 67425972

IUPAC4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol
SMILESCC(O)C#Cc1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIInChI=1S/C20H17N3O2/c1-15(24)7-8-16-5-4-14-22-20(16)25-18-11-9-17(10-12-18)23-19-6-2-3-13-21-19/h2-6,9-15,24H,1H3,(H,21,23)
InChIKeyPLZWZJSKWCEZIS-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.74
Rot. Bonds4

About 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol

4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol (PubChem CID 67425972) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol.

Molecular Properties

Compound Name4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol
PubChem CID67425972
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol
SMILESCC(O)C#Cc1cccnc1Oc1ccc(Nc2ccccn2)cc1
InChIInChI=1S/C20H17N3O2/c1-15(24)7-8-16-5-4-14-22-20(16)25-18-11-9-17(10-12-18)23-19-6-2-3-13-21-19/h2-6,9-15,24H,1H3,(H,21,23)
InChIKeyPLZWZJSKWCEZIS-UHFFFAOYSA-N
XLogP3.74
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol?
The IUPAC name of 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol (CID 67425972) is 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol.
What is the SMILES notation for 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol?
The canonical SMILES for 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol is CC(O)C#Cc1cccnc1Oc1ccc(Nc2ccccn2)cc1.
What is the InChIKey of 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol?
The InChIKey is PLZWZJSKWCEZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-15(24)7-8-16-5-4-14-22-20(16)25-18-11-9-17(10-12-18)23-19-6-2-3-13-21-19/h2-6,9-15,24H,1H3,(H,21,23).
What are the key properties of 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol?
4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol has a molecular weight of 331.38 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(pyridin-2-ylamino)phenoxy]-3-pyridinyl]but-3-yn-2-ol is sourced from PubChem (CID 67425972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).