6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile

C12H6ClN5 — CID 164575901

IUPAC6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile
SMILESN#Cc1ccc(Cl)nc1-n1ccc2ncncc21
InChIInChI=1S/C12H6ClN5/c13-11-2-1-8(5-14)12(17-11)18-4-3-9-10(18)6-15-7-16-9/h1-4,6-7H
InChIKeyAFZXKZNWMHCMPD-UHFFFAOYSA-N
MW255.67 g/mol
LogP2.34
Rot. Bonds1

About 6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile

6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile (PubChem CID 164575901) has the molecular formula C12H6ClN5 and a molecular weight of 255.67 g/mol. Its IUPAC name is 6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile
PubChem CID164575901
Molecular FormulaC12H6ClN5
Molecular Weight255.67 g/mol
Exact Mass255.03
IUPAC Name6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile
SMILESN#Cc1ccc(Cl)nc1-n1ccc2ncncc21
InChIInChI=1S/C12H6ClN5/c13-11-2-1-8(5-14)12(17-11)18-4-3-9-10(18)6-15-7-16-9/h1-4,6-7H
InChIKeyAFZXKZNWMHCMPD-UHFFFAOYSA-N
XLogP2.34
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile?
The IUPAC name of 6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile (CID 164575901) is 6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile is N#Cc1ccc(Cl)nc1-n1ccc2ncncc21.
What is the InChIKey of 6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile?
The InChIKey is AFZXKZNWMHCMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN5/c13-11-2-1-8(5-14)12(17-11)18-4-3-9-10(18)6-15-7-16-9/h1-4,6-7H.
What are the key properties of 6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile?
6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile has a molecular weight of 255.67 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-ylpyridine-3-carbonitrile is sourced from PubChem (CID 164575901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).