N-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine

C22H16ClFN6 — CID 53250854

IUPACN-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2ccncc2c1-c1cccc(F)c1
InChIInChI=1S/C22H16ClFN6/c1-12(30-22-20-21(27-10-26-20)28-11-29-22)16-8-18(23)15-5-6-25-9-17(15)19(16)13-3-2-4-14(24)7-13/h2-12H,1H3,(H2,26,27,28,29,30)
InChIKeyNHIPPSDLEADIGP-UHFFFAOYSA-N
MW418.86 g/mol
LogP5.53
Rot. Bonds4

About N-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine

N-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine (PubChem CID 53250854) has the molecular formula C22H16ClFN6 and a molecular weight of 418.86 g/mol. Its IUPAC name is N-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine
PubChem CID53250854
Molecular FormulaC22H16ClFN6
Molecular Weight418.86 g/mol
Exact Mass418.11
IUPAC NameN-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2ccncc2c1-c1cccc(F)c1
InChIInChI=1S/C22H16ClFN6/c1-12(30-22-20-21(27-10-26-20)28-11-29-22)16-8-18(23)15-5-6-25-9-17(15)19(16)13-3-2-4-14(24)7-13/h2-12H,1H3,(H2,26,27,28,29,30)
InChIKeyNHIPPSDLEADIGP-UHFFFAOYSA-N
XLogP5.53
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.86
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine (CID 53250854) is N-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1cc(Cl)c2ccncc2c1-c1cccc(F)c1.
What is the InChIKey of N-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine?
The InChIKey is NHIPPSDLEADIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6/c1-12(30-22-20-21(27-10-26-20)28-11-29-22)16-8-18(23)15-5-6-25-9-17(15)19(16)13-3-2-4-14(24)7-13/h2-12H,1H3,(H2,26,27,28,29,30).
What are the key properties of N-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine?
N-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine has a molecular weight of 418.86 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-chloro-8-(3-fluorophenyl)isoquinolin-7-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 53250854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).