3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine

C13H14ClN7 — CID 102478187

IUPAC3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine
SMILES[H]/N=c1\c2nnn(Cc3ccc(Cl)nc3)c2ncn1C(C)C
InChIInChI=1S/C13H14ClN7/c1-8(2)20-7-17-13-11(12(20)15)18-19-21(13)6-9-3-4-10(14)16-5-9/h3-5,7-8,15H,6H2,1-2H3/b15-12+
InChIKeyPDONMIYLCYXGIN-NTCAYCPXSA-N
MW303.76 g/mol
LogP1.78
Rot. Bonds3

About 3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine

3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine (PubChem CID 102478187) has the molecular formula C13H14ClN7 and a molecular weight of 303.76 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine
PubChem CID102478187
Molecular FormulaC13H14ClN7
Molecular Weight303.76 g/mol
Exact Mass303.10
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine
SMILES[H]/N=c1\c2nnn(Cc3ccc(Cl)nc3)c2ncn1C(C)C
InChIInChI=1S/C13H14ClN7/c1-8(2)20-7-17-13-11(12(20)15)18-19-21(13)6-9-3-4-10(14)16-5-9/h3-5,7-8,15H,6H2,1-2H3/b15-12+
InChIKeyPDONMIYLCYXGIN-NTCAYCPXSA-N
XLogP1.78
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine (CID 102478187) is 3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine is [H]/N=c1\c2nnn(Cc3ccc(Cl)nc3)c2ncn1C(C)C.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine?
The InChIKey is PDONMIYLCYXGIN-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H14ClN7/c1-8(2)20-7-17-13-11(12(20)15)18-19-21(13)6-9-3-4-10(14)16-5-9/h3-5,7-8,15H,6H2,1-2H3/b15-12+.
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine?
3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine has a molecular weight of 303.76 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl]-6-propan-2-yltriazolo[4,5-d]pyrimidin-7-imine is sourced from PubChem (CID 102478187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).