2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid

C18H16ClN7O2 — CID 66821996

IUPAC2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2nc1NCC(=O)O
InChIInChI=1S/C18H16ClN7O2/c1-9(25-18-15-17(22-7-21-15)23-8-24-18)11-5-10-3-2-4-12(19)14(10)26-16(11)20-6-13(27)28/h2-5,7-9H,6H2,1H3,(H,20,26)(H,27,28)(H2,21,22,23,24,25)
InChIKeyQVLNEDCCTRZZQF-UHFFFAOYSA-N
MW397.83 g/mol
LogP3.22
Rot. Bonds6

About 2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid

2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid (PubChem CID 66821996) has the molecular formula C18H16ClN7O2 and a molecular weight of 397.83 g/mol. Its IUPAC name is 2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid
PubChem CID66821996
Molecular FormulaC18H16ClN7O2
Molecular Weight397.83 g/mol
Exact Mass397.11
IUPAC Name2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2nc1NCC(=O)O
InChIInChI=1S/C18H16ClN7O2/c1-9(25-18-15-17(22-7-21-15)23-8-24-18)11-5-10-3-2-4-12(19)14(10)26-16(11)20-6-13(27)28/h2-5,7-9H,6H2,1H3,(H,20,26)(H,27,28)(H2,21,22,23,24,25)
InChIKeyQVLNEDCCTRZZQF-UHFFFAOYSA-N
XLogP3.22
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid with MolForge

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Related Compounds

8-chloro-N-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
CID 66821892
8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
CID 46870963
8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
CID 66822497
5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one
CID 66822136
1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one
CID 46871215
N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76599383
1-[[8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]amino]-2-methylpropan-2-ol
CID 46871540
N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 68944487
N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide
CID 68751254
(8-chloro-2-phenylquinolin-3-yl)methanamine;N-[(8-chloro-2-phenylquinolin-3-yl)methyl]-7H-purin-6-amine
CID 159074469
7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
CID 46870413
N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048

Frequently Asked Questions

What is the IUPAC name of 2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid (CID 66821996) is 2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid is CC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2nc1NCC(=O)O.
What is the InChIKey of 2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid?
The InChIKey is QVLNEDCCTRZZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O2/c1-9(25-18-15-17(22-7-21-15)23-8-24-18)11-5-10-3-2-4-12(19)14(10)26-16(11)20-6-13(27)28/h2-5,7-9H,6H2,1H3,(H,20,26)(H,27,28)(H2,21,22,23,24,25).
What are the key properties of 2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid?
2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid has a molecular weight of 397.83 g/mol, XLogP of 3.22, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid is sourced from PubChem (CID 66821996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).