N-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine

C24H24N4S — CID 69473701

IUPACN-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine
SMILESCSc1nccc(-c2cnc(Nc3ccc(C(C)(C)C)cc3)c3ccccc23)n1
InChIInChI=1S/C24H24N4S/c1-24(2,3)16-9-11-17(12-10-16)27-22-19-8-6-5-7-18(19)20(15-26-22)21-13-14-25-23(28-21)29-4/h5-15H,1-4H3,(H,26,27)
InChIKeySENCIGZVHHBBHQ-UHFFFAOYSA-N
MW400.55 g/mol
LogP6.45
Rot. Bonds4

About N-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine

N-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine (PubChem CID 69473701) has the molecular formula C24H24N4S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine
PubChem CID69473701
Molecular FormulaC24H24N4S
Molecular Weight400.55 g/mol
Exact Mass400.17
IUPAC NameN-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine
SMILESCSc1nccc(-c2cnc(Nc3ccc(C(C)(C)C)cc3)c3ccccc23)n1
InChIInChI=1S/C24H24N4S/c1-24(2,3)16-9-11-17(12-10-16)27-22-19-8-6-5-7-18(19)20(15-26-22)21-13-14-25-23(28-21)29-4/h5-15H,1-4H3,(H,26,27)
InChIKeySENCIGZVHHBBHQ-UHFFFAOYSA-N
XLogP6.45
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine?
The IUPAC name of N-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine (CID 69473701) is N-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine is CSc1nccc(-c2cnc(Nc3ccc(C(C)(C)C)cc3)c3ccccc23)n1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine?
The InChIKey is SENCIGZVHHBBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4S/c1-24(2,3)16-9-11-17(12-10-16)27-22-19-8-6-5-7-18(19)20(15-26-22)21-13-14-25-23(28-21)29-4/h5-15H,1-4H3,(H,26,27).
What are the key properties of N-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine?
N-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine has a molecular weight of 400.55 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-(2-methylsulfanylpyrimidin-4-yl)isoquinolin-1-amine is sourced from PubChem (CID 69473701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).