7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine

C24H19N5S — CID 44529092

IUPAC7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine
SMILESNc1ncc(-c2ccsc2)c2ccc(-c3cc(NCc4ccccc4)ncn3)cc12
InChIInChI=1S/C24H19N5S/c25-24-20-10-17(6-7-19(20)21(13-27-24)18-8-9-30-14-18)22-11-23(29-15-28-22)26-12-16-4-2-1-3-5-16/h1-11,13-15H,12H2,(H2,25,27)(H,26,28,29)
InChIKeyIDBNKDROGMPEFQ-UHFFFAOYSA-N
MW409.52 g/mol
LogP5.61
Rot. Bonds5

About 7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine

7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine (PubChem CID 44529092) has the molecular formula C24H19N5S and a molecular weight of 409.52 g/mol. Its IUPAC name is 7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine.

Molecular Properties

Compound Name7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine
PubChem CID44529092
Molecular FormulaC24H19N5S
Molecular Weight409.52 g/mol
Exact Mass409.14
IUPAC Name7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine
SMILESNc1ncc(-c2ccsc2)c2ccc(-c3cc(NCc4ccccc4)ncn3)cc12
InChIInChI=1S/C24H19N5S/c25-24-20-10-17(6-7-19(20)21(13-27-24)18-8-9-30-14-18)22-11-23(29-15-28-22)26-12-16-4-2-1-3-5-16/h1-11,13-15H,12H2,(H2,25,27)(H,26,28,29)
InChIKeyIDBNKDROGMPEFQ-UHFFFAOYSA-N
XLogP5.61
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.52
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine?
The IUPAC name of 7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine (CID 44529092) is 7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine.
What is the SMILES notation for 7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine?
The canonical SMILES for 7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine is Nc1ncc(-c2ccsc2)c2ccc(-c3cc(NCc4ccccc4)ncn3)cc12.
What is the InChIKey of 7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine?
The InChIKey is IDBNKDROGMPEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5S/c25-24-20-10-17(6-7-19(20)21(13-27-24)18-8-9-30-14-18)22-11-23(29-15-28-22)26-12-16-4-2-1-3-5-16/h1-11,13-15H,12H2,(H2,25,27)(H,26,28,29).
What are the key properties of 7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine?
7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine has a molecular weight of 409.52 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(benzylamino)pyrimidin-4-yl]-4-thiophen-3-ylisoquinolin-1-amine is sourced from PubChem (CID 44529092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).