2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline

C20H18N6 — CID 655857

IUPAC2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(Cn2nnc3c(N4CCc5ccccc5C4)ncnc32)cc1
InChIInChI=1S/C20H18N6/c1-2-6-15(7-3-1)12-26-20-18(23-24-26)19(21-14-22-20)25-11-10-16-8-4-5-9-17(16)13-25/h1-9,14H,10-13H2
InChIKeyPVNRGJFVXNPSCS-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.83
Rot. Bonds3

About 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline

2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 655857) has the molecular formula C20H18N6 and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID655857
Molecular FormulaC20H18N6
Molecular Weight342.41 g/mol
Exact Mass342.16
IUPAC Name2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(Cn2nnc3c(N4CCc5ccccc5C4)ncnc32)cc1
InChIInChI=1S/C20H18N6/c1-2-6-15(7-3-1)12-26-20-18(23-24-26)19(21-14-22-20)25-11-10-16-8-4-5-9-17(16)13-25/h1-9,14H,10-13H2
InChIKeyPVNRGJFVXNPSCS-UHFFFAOYSA-N
XLogP2.83
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline (CID 655857) is 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline is c1ccc(Cn2nnc3c(N4CCc5ccccc5C4)ncnc32)cc1.
What is the InChIKey of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is PVNRGJFVXNPSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6/c1-2-6-15(7-3-1)12-26-20-18(23-24-26)19(21-14-22-20)25-11-10-16-8-4-5-9-17(16)13-25/h1-9,14H,10-13H2.
What are the key properties of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline?
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 342.41 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 655857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).