5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

C15H12N4 — CID 58259176

IUPAC5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESC#Cc1ccnc2[nH]cc(Cc3ccc(N)nc3)c12
InChIInChI=1S/C15H12N4/c1-2-11-5-6-17-15-14(11)12(9-19-15)7-10-3-4-13(16)18-8-10/h1,3-6,8-9H,7H2,(H2,16,18)(H,17,19)
InChIKeyHPBZZGLAGHIUSR-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.11
Rot. Bonds2

About 5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (PubChem CID 58259176) has the molecular formula C15H12N4 and a molecular weight of 248.29 g/mol. Its IUPAC name is 5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
PubChem CID58259176
Molecular FormulaC15H12N4
Molecular Weight248.29 g/mol
Exact Mass248.11
IUPAC Name5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
SMILESC#Cc1ccnc2[nH]cc(Cc3ccc(N)nc3)c12
InChIInChI=1S/C15H12N4/c1-2-11-5-6-17-15-14(11)12(9-19-15)7-10-3-4-13(16)18-8-10/h1,3-6,8-9H,7H2,(H2,16,18)(H,17,19)
InChIKeyHPBZZGLAGHIUSR-UHFFFAOYSA-N
XLogP2.11
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The IUPAC name of 5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine (CID 58259176) is 5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The canonical SMILES for 5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is C#Cc1ccnc2[nH]cc(Cc3ccc(N)nc3)c12.
What is the InChIKey of 5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
The InChIKey is HPBZZGLAGHIUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4/c1-2-11-5-6-17-15-14(11)12(9-19-15)7-10-3-4-13(16)18-8-10/h1,3-6,8-9H,7H2,(H2,16,18)(H,17,19).
What are the key properties of 5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine?
5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine has a molecular weight of 248.29 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 58259176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).