N-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine

C24H17F2N5 — CID 135381987

IUPACN-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine
SMILESFc1cc2ncccc2c(F)c1CCNc1cc(-c2ccc3cnccc3c2)ncn1
InChIInChI=1S/C24H17F2N5/c25-20-11-22-19(2-1-7-28-22)24(26)18(20)6-9-29-23-12-21(30-14-31-23)16-3-4-17-13-27-8-5-15(17)10-16/h1-5,7-8,10-14H,6,9H2,(H,29,30,31)
InChIKeyYXUQTTHNNZTIAU-UHFFFAOYSA-N
MW413.43 g/mol
LogP5.17
Rot. Bonds5

About N-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine

N-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine (PubChem CID 135381987) has the molecular formula C24H17F2N5 and a molecular weight of 413.43 g/mol. Its IUPAC name is N-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine
PubChem CID135381987
Molecular FormulaC24H17F2N5
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC NameN-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine
SMILESFc1cc2ncccc2c(F)c1CCNc1cc(-c2ccc3cnccc3c2)ncn1
InChIInChI=1S/C24H17F2N5/c25-20-11-22-19(2-1-7-28-22)24(26)18(20)6-9-29-23-12-21(30-14-31-23)16-3-4-17-13-27-8-5-15(17)10-16/h1-5,7-8,10-14H,6,9H2,(H,29,30,31)
InChIKeyYXUQTTHNNZTIAU-UHFFFAOYSA-N
XLogP5.17
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-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 N-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine?
The IUPAC name of N-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine (CID 135381987) is N-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine.
What is the SMILES notation for N-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine?
The canonical SMILES for N-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine is Fc1cc2ncccc2c(F)c1CCNc1cc(-c2ccc3cnccc3c2)ncn1.
What is the InChIKey of N-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine?
The InChIKey is YXUQTTHNNZTIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5/c25-20-11-22-19(2-1-7-28-22)24(26)18(20)6-9-29-23-12-21(30-14-31-23)16-3-4-17-13-27-8-5-15(17)10-16/h1-5,7-8,10-14H,6,9H2,(H,29,30,31).
What are the key properties of N-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine?
N-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine has a molecular weight of 413.43 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,7-difluoroquinolin-6-yl)ethyl]-6-isoquinolin-6-ylpyrimidin-4-amine is sourced from PubChem (CID 135381987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).