N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine

C20H20ClN7O — CID 78032857

IUPACN-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(N2CCOCC2)n1
InChIInChI=1S/C20H20ClN7O/c1-12(26-19-17-18(23-10-22-17)24-11-25-19)15-9-13-3-2-4-14(21)16(13)20(27-15)28-5-7-29-8-6-28/h2-4,9-12H,5-8H2,1H3,(H2,22,23,24,25,26)
InChIKeyFAQJXZPLTJIKDL-UHFFFAOYSA-N
MW409.88 g/mol
LogP3.56
Rot. Bonds4

About N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine

N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine (PubChem CID 78032857) has the molecular formula C20H20ClN7O and a molecular weight of 409.88 g/mol. Its IUPAC name is N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine
PubChem CID78032857
Molecular FormulaC20H20ClN7O
Molecular Weight409.88 g/mol
Exact Mass409.14
IUPAC NameN-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(N2CCOCC2)n1
InChIInChI=1S/C20H20ClN7O/c1-12(26-19-17-18(23-10-22-17)24-11-25-19)15-9-13-3-2-4-14(21)16(13)20(27-15)28-5-7-29-8-6-28/h2-4,9-12H,5-8H2,1H3,(H2,22,23,24,25,26)
InChIKeyFAQJXZPLTJIKDL-UHFFFAOYSA-N
XLogP3.56
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76512557
N-[(1S)-1-(5-chloro-4-pyrrolidin-1-ylquinazolin-2-yl)ethyl]-7H-purin-6-amine
CID 71142696
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-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide
CID 68751254
[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
8-chloro-2-(2-fluoro-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044016
8-chloro-N-cyclopropyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinolin-2-amine
CID 66821892
[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
CID 69097751
N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 163979610
8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008982
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine
CID 70829286
8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 126698387

Frequently Asked Questions

What is the IUPAC name of N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine (CID 78032857) is N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(N2CCOCC2)n1.
What is the InChIKey of N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine?
The InChIKey is FAQJXZPLTJIKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O/c1-12(26-19-17-18(23-10-22-17)24-11-25-19)15-9-13-3-2-4-14(21)16(13)20(27-15)28-5-7-29-8-6-28/h2-4,9-12H,5-8H2,1H3,(H2,22,23,24,25,26).
What are the key properties of N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine?
N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine has a molecular weight of 409.88 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine is sourced from PubChem (CID 78032857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).