N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine

C22H21N7 — CID 163979610

IUPACN-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(C3=CN=CCC3)c12
InChIInChI=1S/C22H21N7/c1-13(29-22-20-21(25-11-24-20)26-12-27-22)18-9-15-5-3-7-17(19(15)14(2)28-18)16-6-4-8-23-10-16/h3,5,7-13H,4,6H2,1-2H3,(H2,24,25,26,27,29)/t13-/m0/s1
InChIKeySXFUIYZWDIDOMN-ZDUSSCGKSA-N
MW383.46 g/mol
LogP4.59
Rot. Bonds4

About N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 163979610) has the molecular formula C22H21N7 and a molecular weight of 383.46 g/mol. Its IUPAC name is N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID163979610
Molecular FormulaC22H21N7
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC NameN-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(C3=CN=CCC3)c12
InChIInChI=1S/C22H21N7/c1-13(29-22-20-21(25-11-24-20)26-12-27-22)18-9-15-5-3-7-17(19(15)14(2)28-18)16-6-4-8-23-10-16/h3,5,7-13H,4,6H2,1-2H3,(H2,24,25,26,27,29)/t13-/m0/s1
InChIKeySXFUIYZWDIDOMN-ZDUSSCGKSA-N
XLogP4.59
TPSA91.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine with MolForge

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Related Compounds

[1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 69097747
N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 78032857
N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57329864
N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76512557
2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008918
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide
CID 68751254
N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-7H-purin-6-amine
CID 39782171
8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008982
N-[(1S)-1-(2,8-dipyridin-2-ylquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 68944487
8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 67950699

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 163979610) is N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine is Cc1nc([C@H](C)Nc2ncnc3nc[nH]c23)cc2cccc(C3=CN=CCC3)c12.
What is the InChIKey of N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is SXFUIYZWDIDOMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21N7/c1-13(29-22-20-21(25-11-24-20)26-12-27-22)18-9-15-5-3-7-17(19(15)14(2)28-18)16-6-4-8-23-10-16/h3,5,7-13H,4,6H2,1-2H3,(H2,24,25,26,27,29)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 383.46 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 163979610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).