N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine

C19H15ClN8O — CID 57329864

IUPACN-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCc1nc(-c2nc([C@H](C)Nc3ncnc4nc[nH]c34)cc3cccc(Cl)c23)no1
InChIInChI=1S/C19H15ClN8O/c1-9(25-18-16-17(22-7-21-16)23-8-24-18)13-6-11-4-3-5-12(20)14(11)15(27-13)19-26-10(2)29-28-19/h3-9H,1-2H3,(H2,21,22,23,24,25)/t9-/m0/s1
InChIKeyXKQMDZNVIPGWRY-VIFPVBQESA-N
MW406.84 g/mol
LogP4.09
Rot. Bonds4

About N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 57329864) has the molecular formula C19H15ClN8O and a molecular weight of 406.84 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID57329864
Molecular FormulaC19H15ClN8O
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC NameN-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCc1nc(-c2nc([C@H](C)Nc3ncnc4nc[nH]c34)cc3cccc(Cl)c23)no1
InChIInChI=1S/C19H15ClN8O/c1-9(25-18-16-17(22-7-21-16)23-8-24-18)13-6-11-4-3-5-12(20)14(11)15(27-13)19-26-10(2)29-28-19/h3-9H,1-2H3,(H2,21,22,23,24,25)/t9-/m0/s1
InChIKeyXKQMDZNVIPGWRY-VIFPVBQESA-N
XLogP4.09
TPSA118.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 57329864) is N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine is Cc1nc(-c2nc([C@H](C)Nc3ncnc4nc[nH]c34)cc3cccc(Cl)c23)no1.
What is the InChIKey of N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is XKQMDZNVIPGWRY-VIFPVBQESA-N. The full InChI is InChI=1S/C19H15ClN8O/c1-9(25-18-16-17(22-7-21-16)23-8-24-18)13-6-11-4-3-5-12(20)14(11)15(27-13)19-26-10(2)29-28-19/h3-9H,1-2H3,(H2,21,22,23,24,25)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 406.84 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 57329864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).