N-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine

C21H14ClFN6 — CID 25070974

IUPACN-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine
SMILESFc1cccc(-c2nc3c(Cl)cccc3cc2CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C21H14ClFN6/c22-16-6-2-4-12-7-14(9-24-20-19-21(26-10-25-19)28-11-27-20)17(29-18(12)16)13-3-1-5-15(23)8-13/h1-8,10-11H,9H2,(H2,24,25,26,27,28)
InChIKeyREMBBIUABOAYLG-UHFFFAOYSA-N
MW404.84 g/mol
LogP4.97
Rot. Bonds4

About N-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine

N-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine (PubChem CID 25070974) has the molecular formula C21H14ClFN6 and a molecular weight of 404.84 g/mol. Its IUPAC name is N-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine
PubChem CID25070974
Molecular FormulaC21H14ClFN6
Molecular Weight404.84 g/mol
Exact Mass404.10
IUPAC NameN-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine
SMILESFc1cccc(-c2nc3c(Cl)cccc3cc2CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C21H14ClFN6/c22-16-6-2-4-12-7-14(9-24-20-19-21(26-10-25-19)28-11-27-20)17(29-18(12)16)13-3-1-5-15(23)8-13/h1-8,10-11H,9H2,(H2,24,25,26,27,28)
InChIKeyREMBBIUABOAYLG-UHFFFAOYSA-N
XLogP4.97
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.84
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine?
The IUPAC name of N-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine (CID 25070974) is N-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine.
What is the SMILES notation for N-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine?
The canonical SMILES for N-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine is Fc1cccc(-c2nc3c(Cl)cccc3cc2CNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine?
The InChIKey is REMBBIUABOAYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN6/c22-16-6-2-4-12-7-14(9-24-20-19-21(26-10-25-19)28-11-27-20)17(29-18(12)16)13-3-1-5-15(23)8-13/h1-8,10-11H,9H2,(H2,24,25,26,27,28).
What are the key properties of N-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine?
N-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine has a molecular weight of 404.84 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]methyl]-7H-purin-6-amine is sourced from PubChem (CID 25070974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).