N-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine

C24H28ClN7O — CID 69080642

IUPACN-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(C)N1CCC(Oc2nc(CCNc3ncnc4nc[nH]c34)cc3cccc(Cl)c23)CC1
InChIInChI=1S/C24H28ClN7O/c1-15(2)32-10-7-18(8-11-32)33-24-20-16(4-3-5-19(20)25)12-17(31-24)6-9-26-22-21-23(28-13-27-21)30-14-29-22/h3-5,12-15,18H,6-11H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyAYSIOZXBBBTFPJ-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.46
Rot. Bonds7

About N-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine

N-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 69080642) has the molecular formula C24H28ClN7O and a molecular weight of 465.99 g/mol. Its IUPAC name is N-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID69080642
Molecular FormulaC24H28ClN7O
Molecular Weight465.99 g/mol
Exact Mass465.20
IUPAC NameN-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(C)N1CCC(Oc2nc(CCNc3ncnc4nc[nH]c34)cc3cccc(Cl)c23)CC1
InChIInChI=1S/C24H28ClN7O/c1-15(2)32-10-7-18(8-11-32)33-24-20-16(4-3-5-19(20)25)12-17(31-24)6-9-26-22-21-23(28-13-27-21)30-14-29-22/h3-5,12-15,18H,6-11H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyAYSIOZXBBBTFPJ-UHFFFAOYSA-N
XLogP4.46
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 69080642) is N-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine is CC(C)N1CCC(Oc2nc(CCNc3ncnc4nc[nH]c34)cc3cccc(Cl)c23)CC1.
What is the InChIKey of N-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is AYSIOZXBBBTFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O/c1-15(2)32-10-7-18(8-11-32)33-24-20-16(4-3-5-19(20)25)12-17(31-24)6-9-26-22-21-23(28-13-27-21)30-14-29-22/h3-5,12-15,18H,6-11H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of N-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 465.99 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 69080642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).