3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine

C16H18N6 — CID 22065962

IUPAC3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESc1cnc(N2CCN(Cc3c[nH]c4ncccc34)CC2)nc1
InChIInChI=1S/C16H18N6/c1-3-14-13(11-20-15(14)17-4-1)12-21-7-9-22(10-8-21)16-18-5-2-6-19-16/h1-6,11H,7-10,12H2,(H,17,20)
InChIKeyAWKDBQYMZZKKJX-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.68
Rot. Bonds3

About 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine

3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 22065962) has the molecular formula C16H18N6 and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID22065962
Molecular FormulaC16H18N6
Molecular Weight294.36 g/mol
Exact Mass294.16
IUPAC Name3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESc1cnc(N2CCN(Cc3c[nH]c4ncccc34)CC2)nc1
InChIInChI=1S/C16H18N6/c1-3-14-13(11-20-15(14)17-4-1)12-21-7-9-22(10-8-21)16-18-5-2-6-19-16/h1-6,11H,7-10,12H2,(H,17,20)
InChIKeyAWKDBQYMZZKKJX-UHFFFAOYSA-N
XLogP1.68
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine (CID 22065962) is 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine is c1cnc(N2CCN(Cc3c[nH]c4ncccc34)CC2)nc1.
What is the InChIKey of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is AWKDBQYMZZKKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6/c1-3-14-13(11-20-15(14)17-4-1)12-21-7-9-22(10-8-21)16-18-5-2-6-19-16/h1-6,11H,7-10,12H2,(H,17,20).
What are the key properties of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 294.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 22065962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).