N-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine

C21H23FN6 — CID 66632120

IUPACN-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCCC(C)Cc1nc2cc(F)ccc2cc1[C@H](C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C21H23FN6/c1-4-12(2)7-18-16(8-14-5-6-15(22)9-17(14)28-18)13(3)27-21-19-20(24-10-23-19)25-11-26-21/h5-6,8-13H,4,7H2,1-3H3,(H2,23,24,25,26,27)/t12?,13-/m0/s1
InChIKeyGKSDBDFMRANVTQ-ABLWVSNPSA-N
MW378.46 g/mol
LogP4.80
Rot. Bonds6

About N-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 66632120) has the molecular formula C21H23FN6 and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID66632120
Molecular FormulaC21H23FN6
Molecular Weight378.46 g/mol
Exact Mass378.20
IUPAC NameN-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCCC(C)Cc1nc2cc(F)ccc2cc1[C@H](C)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C21H23FN6/c1-4-12(2)7-18-16(8-14-5-6-15(22)9-17(14)28-18)13(3)27-21-19-20(24-10-23-19)25-11-26-21/h5-6,8-13H,4,7H2,1-3H3,(H2,23,24,25,26,27)/t12?,13-/m0/s1
InChIKeyGKSDBDFMRANVTQ-ABLWVSNPSA-N
XLogP4.80
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(2-butyl-7-fluoroquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 56599717
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-[1-[7-fluoro-2-(5,5,5-trifluoropentyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 66632769
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-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76599383
3-(4-chlorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044334
6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
3-(3,5-difluorophenyl)-6-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044120

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine (CID 66632120) is N-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine is CCC(C)Cc1nc2cc(F)ccc2cc1[C@H](C)Nc1ncnc2nc[nH]c12.
What is the InChIKey of N-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is GKSDBDFMRANVTQ-ABLWVSNPSA-N. The full InChI is InChI=1S/C21H23FN6/c1-4-12(2)7-18-16(8-14-5-6-15(22)9-17(14)28-18)13(3)27-21-19-20(24-10-23-19)25-11-26-21/h5-6,8-13H,4,7H2,1-3H3,(H2,23,24,25,26,27)/t12?,13-/m0/s1.
What are the key properties of N-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 378.46 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[7-fluoro-2-(2-methylbutyl)quinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 66632120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).