8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine

C22H19ClN8O — CID 46870963

IUPAC8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2nc1NCc1cccc[n+]1[O-]
InChIInChI=1S/C22H19ClN8O/c1-13(29-22-19-21(26-11-25-19)27-12-28-22)16-9-14-5-4-7-17(23)18(14)30-20(16)24-10-15-6-2-3-8-31(15)32/h2-9,11-13H,10H2,1H3,(H,24,30)(H2,25,26,27,28,29)/t13-/m0/s1
InChIKeyBIMOBFBBPYMKSO-ZDUSSCGKSA-N
MW446.90 g/mol
LogP3.97
Rot. Bonds6

About 8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine

8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine (PubChem CID 46870963) has the molecular formula C22H19ClN8O and a molecular weight of 446.90 g/mol. Its IUPAC name is 8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine.

Molecular Properties

Compound Name8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
PubChem CID46870963
Molecular FormulaC22H19ClN8O
Molecular Weight446.90 g/mol
Exact Mass446.14
IUPAC Name8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2nc1NCc1cccc[n+]1[O-]
InChIInChI=1S/C22H19ClN8O/c1-13(29-22-19-21(26-11-25-19)27-12-28-22)16-9-14-5-4-7-17(23)18(14)30-20(16)24-10-15-6-2-3-8-31(15)32/h2-9,11-13H,10H2,1H3,(H,24,30)(H2,25,26,27,28,29)/t13-/m0/s1
InChIKeyBIMOBFBBPYMKSO-ZDUSSCGKSA-N
XLogP3.97
TPSA118.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-yl]amino]acetic acid
CID 66821996
3-[(1S)-1-aminoethyl]-8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]quinolin-2-amine;dihydrochloride
CID 160645456
8-chloro-N-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
CID 66821892
8-chloro-N-(2-methoxyethyl)-N-methyl-3-[1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
CID 66822497
(8-chloro-2-phenylquinolin-3-yl)methanamine;N-[(8-chloro-2-phenylquinolin-3-yl)methyl]-7H-purin-6-amine
CID 159074469
N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 68944487
1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one
CID 46871215
5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one
CID 66822136
N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76599383
N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine
CID 67542477
7-fluoro-N-(3-methoxypropyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
CID 46870413
N-[2-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 69046602

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine?
The IUPAC name of 8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine (CID 46870963) is 8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine.
What is the SMILES notation for 8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine?
The canonical SMILES for 8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2nc1NCc1cccc[n+]1[O-].
What is the InChIKey of 8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine?
The InChIKey is BIMOBFBBPYMKSO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19ClN8O/c1-13(29-22-19-21(26-11-25-19)27-12-28-22)16-9-14-5-4-7-17(23)18(14)30-20(16)24-10-15-6-2-3-8-31(15)32/h2-9,11-13H,10H2,1H3,(H,24,30)(H2,25,26,27,28,29)/t13-/m0/s1.
What are the key properties of 8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine?
8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine has a molecular weight of 446.90 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[(1-oxidopyridin-1-ium-2-yl)methyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine is sourced from PubChem (CID 46870963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).