N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine

C29H24FN7O — CID 118498301

IUPACN-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5ccc(F)cc5nc4-c4ccccn4)ncnc32)cc1
InChIInChI=1S/C29H24FN7O/c1-18(23-13-20-8-9-21(30)14-25(20)36-26(23)24-5-3-4-12-31-24)35-28-27-29(33-16-32-28)37(17-34-27)15-19-6-10-22(38-2)11-7-19/h3-14,16-18H,15H2,1-2H3,(H,32,33,35)/t18-/m0/s1
InChIKeyIYXORHRQGJZDKD-SFHVURJKSA-N
MW505.56 g/mol
LogP5.81
Rot. Bonds7

About N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine

N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 118498301) has the molecular formula C29H24FN7O and a molecular weight of 505.56 g/mol. Its IUPAC name is N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID118498301
Molecular FormulaC29H24FN7O
Molecular Weight505.56 g/mol
Exact Mass505.20
IUPAC NameN-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5ccc(F)cc5nc4-c4ccccn4)ncnc32)cc1
InChIInChI=1S/C29H24FN7O/c1-18(23-13-20-8-9-21(30)14-25(20)36-26(23)24-5-3-4-12-31-24)35-28-27-29(33-16-32-28)37(17-34-27)15-19-6-10-22(38-2)11-7-19/h3-14,16-18H,15H2,1-2H3,(H,32,33,35)/t18-/m0/s1
InChIKeyIYXORHRQGJZDKD-SFHVURJKSA-N
XLogP5.81
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-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-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (CID 118498301) is N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5ccc(F)cc5nc4-c4ccccn4)ncnc32)cc1.
What is the InChIKey of N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is IYXORHRQGJZDKD-SFHVURJKSA-N. The full InChI is InChI=1S/C29H24FN7O/c1-18(23-13-20-8-9-21(30)14-25(20)36-26(23)24-5-3-4-12-31-24)35-28-27-29(33-16-32-28)37(17-34-27)15-19-6-10-22(38-2)11-7-19/h3-14,16-18H,15H2,1-2H3,(H,32,33,35)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 505.56 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(7-fluoro-2-pyridin-2-ylquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 118498301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).