7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C26H23F3N8O — CID 90258252

IUPAC7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(CCN3CCc4ccc(-c5cnc(C(F)(F)F)nc5)cc4C3)nc21
InChIInChI=1S/C26H23F3N8O/c1-38-20-4-2-3-19-22(20)34-25(30)37-23(19)33-21(35-37)8-10-36-9-7-15-5-6-16(11-17(15)14-36)18-12-31-24(32-13-18)26(27,28)29/h2-6,11-13H,7-10,14H2,1H3,(H2,30,34)
InChIKeyVWDKMXMLSNNKBT-UHFFFAOYSA-N
MW520.52 g/mol
LogP3.94
Rot. Bonds5

About 7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 90258252) has the molecular formula C26H23F3N8O and a molecular weight of 520.52 g/mol. Its IUPAC name is 7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID90258252
Molecular FormulaC26H23F3N8O
Molecular Weight520.52 g/mol
Exact Mass520.19
IUPAC Name7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(CCN3CCc4ccc(-c5cnc(C(F)(F)F)nc5)cc4C3)nc21
InChIInChI=1S/C26H23F3N8O/c1-38-20-4-2-3-19-22(20)34-25(30)37-23(19)33-21(35-37)8-10-36-9-7-15-5-6-16(11-17(15)14-36)18-12-31-24(32-13-18)26(27,28)29/h2-6,11-13H,7-10,14H2,1H3,(H2,30,34)
InChIKeyVWDKMXMLSNNKBT-UHFFFAOYSA-N
XLogP3.94
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 90258252) is 7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc(CCN3CCc4ccc(-c5cnc(C(F)(F)F)nc5)cc4C3)nc21.
What is the InChIKey of 7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is VWDKMXMLSNNKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O/c1-38-20-4-2-3-19-22(20)34-25(30)37-23(19)33-21(35-37)8-10-36-9-7-15-5-6-16(11-17(15)14-36)18-12-31-24(32-13-18)26(27,28)29/h2-6,11-13H,7-10,14H2,1H3,(H2,30,34).
What are the key properties of 7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 520.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[2-[7-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 90258252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).