3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

C18H17N5 — CID 160710902

IUPAC3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESC#Cc1c[nH]c2ncc(-c3ccnc(N4CCNCC4)c3)cc12
InChIInChI=1S/C18H17N5/c1-2-13-11-21-18-16(13)9-15(12-22-18)14-3-4-20-17(10-14)23-7-5-19-6-8-23/h1,3-4,9-12,19H,5-8H2,(H,21,22)
InChIKeyRABJZCDZPWMFGU-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.02
Rot. Bonds2

About 3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine

3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 160710902) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID160710902
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine
SMILESC#Cc1c[nH]c2ncc(-c3ccnc(N4CCNCC4)c3)cc12
InChIInChI=1S/C18H17N5/c1-2-13-11-21-18-16(13)9-15(12-22-18)14-3-4-20-17(10-14)23-7-5-19-6-8-23/h1,3-4,9-12,19H,5-8H2,(H,21,22)
InChIKeyRABJZCDZPWMFGU-UHFFFAOYSA-N
XLogP2.02
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine (CID 160710902) is 3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is C#Cc1c[nH]c2ncc(-c3ccnc(N4CCNCC4)c3)cc12.
What is the InChIKey of 3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RABJZCDZPWMFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c1-2-13-11-21-18-16(13)9-15(12-22-18)14-3-4-20-17(10-14)23-7-5-19-6-8-23/h1,3-4,9-12,19H,5-8H2,(H,21,22).
What are the key properties of 3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine?
3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 303.37 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-(2-piperazin-1-yl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 160710902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).