3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine

C10H9ClN8 — CID 25014649

IUPAC3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine
SMILES[H]/N=c1\c2nnn(Cc3ccc(Cl)nc3)c2ncn1N
InChIInChI=1S/C10H9ClN8/c11-7-2-1-6(3-14-7)4-19-10-8(16-17-19)9(12)18(13)5-15-10/h1-3,5,12H,4,13H2/b12-9+
InChIKeyYEBXFJPURFLRTJ-FMIVXFBMSA-N
MW276.69 g/mol
LogP-0.08
Rot. Bonds2

About 3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine

3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine (PubChem CID 25014649) has the molecular formula C10H9ClN8 and a molecular weight of 276.69 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine
PubChem CID25014649
Molecular FormulaC10H9ClN8
Molecular Weight276.69 g/mol
Exact Mass276.06
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine
SMILES[H]/N=c1\c2nnn(Cc3ccc(Cl)nc3)c2ncn1N
InChIInChI=1S/C10H9ClN8/c11-7-2-1-6(3-14-7)4-19-10-8(16-17-19)9(12)18(13)5-15-10/h1-3,5,12H,4,13H2/b12-9+
InChIKeyYEBXFJPURFLRTJ-FMIVXFBMSA-N
XLogP-0.08
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine (CID 25014649) is 3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine is [H]/N=c1\c2nnn(Cc3ccc(Cl)nc3)c2ncn1N.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine?
The InChIKey is YEBXFJPURFLRTJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C10H9ClN8/c11-7-2-1-6(3-14-7)4-19-10-8(16-17-19)9(12)18(13)5-15-10/h1-3,5,12H,4,13H2/b12-9+.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine?
3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine has a molecular weight of 276.69 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl]-7-iminotriazolo[4,5-d]pyrimidin-6-amine is sourced from PubChem (CID 25014649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).