N-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine

C21H20F4N6 — CID 66632769

IUPACN-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2nc1CCCCC(F)(F)F
InChIInChI=1S/C21H20F4N6/c1-12(30-20-18-19(27-10-26-18)28-11-29-20)15-8-13-5-6-14(22)9-17(13)31-16(15)4-2-3-7-21(23,24)25/h5-6,8-12H,2-4,7H2,1H3,(H2,26,27,28,29,30)
InChIKeyNXFRSMPIFSWGJE-UHFFFAOYSA-N
MW432.43 g/mol
LogP5.49
Rot. Bonds7

About N-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine

N-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 66632769) has the molecular formula C21H20F4N6 and a molecular weight of 432.43 g/mol. Its IUPAC name is N-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID66632769
Molecular FormulaC21H20F4N6
Molecular Weight432.43 g/mol
Exact Mass432.17
IUPAC NameN-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2nc1CCCCC(F)(F)F
InChIInChI=1S/C21H20F4N6/c1-12(30-20-18-19(27-10-26-18)28-11-29-20)15-8-13-5-6-14(22)9-17(13)31-16(15)4-2-3-7-21(23,24)25/h5-6,8-12H,2-4,7H2,1H3,(H2,26,27,28,29,30)
InChIKeyNXFRSMPIFSWGJE-UHFFFAOYSA-N
XLogP5.49
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-(2-butyl-7-fluoroquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 56599717
N-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 66632120
N-[1-[2-(ethoxymethyl)-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 66632442
N-[(1S)-1-[2-[[ethyl(methyl)amino]methyl]-7-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 66632635
N-[2-(7-fluoro-2-hexylquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 66632887
N-[(1R)-1-(6-fluoro-4-phenylquinolin-3-yl)ethyl]-7H-purin-6-amine;N-[(1S)-1-(6-fluoro-4-phenylquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 158562573
N-[1-[6-fluoro-4-(3-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 67511145
N-[1-(6-fluoro-4-pyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 67511498
N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine
CID 47984131
N-[1-[3-(4-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine
CID 71550309
7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
CID 46870413
3-(4-fluoro-2-methylanilino)-5-propyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 144566928

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine (CID 66632769) is N-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2nc1CCCCC(F)(F)F.
What is the InChIKey of N-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is NXFRSMPIFSWGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6/c1-12(30-20-18-19(27-10-26-18)28-11-29-20)15-8-13-5-6-14(22)9-17(13)31-16(15)4-2-3-7-21(23,24)25/h5-6,8-12H,2-4,7H2,1H3,(H2,26,27,28,29,30).
What are the key properties of N-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 432.43 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 66632769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).