7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine

C21H17N5 — CID 44529971

IUPAC7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine
SMILESNc1nccc(-c2ccc3c(/C=C/c4ccccc4)cnc(N)c3c2)n1
InChIInChI=1S/C21H17N5/c22-20-18-12-15(19-10-11-24-21(23)26-19)8-9-17(18)16(13-25-20)7-6-14-4-2-1-3-5-14/h1-13H,(H2,22,25)(H2,23,24,26)/b7-6+
InChIKeyJJWILIFLCHRBMY-VOTSOKGWSA-N
MW339.40 g/mol
LogP4.03
Rot. Bonds3

About 7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine

7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine (PubChem CID 44529971) has the molecular formula C21H17N5 and a molecular weight of 339.40 g/mol. Its IUPAC name is 7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine
PubChem CID44529971
Molecular FormulaC21H17N5
Molecular Weight339.40 g/mol
Exact Mass339.15
IUPAC Name7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine
SMILESNc1nccc(-c2ccc3c(/C=C/c4ccccc4)cnc(N)c3c2)n1
InChIInChI=1S/C21H17N5/c22-20-18-12-15(19-10-11-24-21(23)26-19)8-9-17(18)16(13-25-20)7-6-14-4-2-1-3-5-14/h1-13H,(H2,22,25)(H2,23,24,26)/b7-6+
InChIKeyJJWILIFLCHRBMY-VOTSOKGWSA-N
XLogP4.03
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine?
The IUPAC name of 7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine (CID 44529971) is 7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine.
What is the SMILES notation for 7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine?
The canonical SMILES for 7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine is Nc1nccc(-c2ccc3c(/C=C/c4ccccc4)cnc(N)c3c2)n1.
What is the InChIKey of 7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine?
The InChIKey is JJWILIFLCHRBMY-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H17N5/c22-20-18-12-15(19-10-11-24-21(23)26-19)8-9-17(18)16(13-25-20)7-6-14-4-2-1-3-5-14/h1-13H,(H2,22,25)(H2,23,24,26)/b7-6+.
What are the key properties of 7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine?
7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine has a molecular weight of 339.40 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminopyrimidin-4-yl)-4-[(E)-2-phenylethenyl]isoquinolin-1-amine is sourced from PubChem (CID 44529971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).