7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine

C24H19N5OS — CID 44528971

IUPAC7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine
SMILESCOc1ccc(Nc2nccc(-c3ccc4c(-c5ccsc5)cnc(N)c4c3)n2)cc1
InChIInChI=1S/C24H19N5OS/c1-30-18-5-3-17(4-6-18)28-24-26-10-8-22(29-24)15-2-7-19-20(12-15)23(25)27-13-21(19)16-9-11-31-14-16/h2-14H,1H3,(H2,25,27)(H,26,28,29)
InChIKeyLYDMYNSSLPNYCT-UHFFFAOYSA-N
MW425.52 g/mol
LogP5.75
Rot. Bonds5

About 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine

7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine (PubChem CID 44528971) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine.

Molecular Properties

Compound Name7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine
PubChem CID44528971
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine
SMILESCOc1ccc(Nc2nccc(-c3ccc4c(-c5ccsc5)cnc(N)c4c3)n2)cc1
InChIInChI=1S/C24H19N5OS/c1-30-18-5-3-17(4-6-18)28-24-26-10-8-22(29-24)15-2-7-19-20(12-15)23(25)27-13-21(19)16-9-11-31-14-16/h2-14H,1H3,(H2,25,27)(H,26,28,29)
InChIKeyLYDMYNSSLPNYCT-UHFFFAOYSA-N
XLogP5.75
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine?
The IUPAC name of 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine (CID 44528971) is 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine.
What is the SMILES notation for 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine?
The canonical SMILES for 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine is COc1ccc(Nc2nccc(-c3ccc4c(-c5ccsc5)cnc(N)c4c3)n2)cc1.
What is the InChIKey of 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine?
The InChIKey is LYDMYNSSLPNYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c1-30-18-5-3-17(4-6-18)28-24-26-10-8-22(29-24)15-2-7-19-20(12-15)23(25)27-13-21(19)16-9-11-31-14-16/h2-14H,1H3,(H2,25,27)(H,26,28,29).
What are the key properties of 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine?
7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine has a molecular weight of 425.52 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-methoxyanilino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine is sourced from PubChem (CID 44528971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).