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

C24H28ClN7O — CID 68749004

IUPACN-[1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OC2CCN(C(C)C)CC2)n1
InChIInChI=1S/C24H28ClN7O/c1-14(2)32-9-7-17(8-10-32)33-24-20-16(5-4-6-18(20)25)11-19(31-24)15(3)30-23-21-22(27-12-26-21)28-13-29-23/h4-6,11-15,17H,7-10H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyKNVLDQJMNQEDRX-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.98
Rot. Bonds6

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

N-[1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 68749004) has the molecular formula C24H28ClN7O and a molecular weight of 465.99 g/mol. Its IUPAC name is N-[1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID68749004
Molecular FormulaC24H28ClN7O
Molecular Weight465.99 g/mol
Exact Mass465.20
IUPAC NameN-[1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OC2CCN(C(C)C)CC2)n1
InChIInChI=1S/C24H28ClN7O/c1-14(2)32-9-7-17(8-10-32)33-24-20-16(5-4-6-18(20)25)11-19(31-24)15(3)30-23-21-22(27-12-26-21)28-13-29-23/h4-6,11-15,17H,7-10H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyKNVLDQJMNQEDRX-UHFFFAOYSA-N
XLogP4.98
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 68749004) is N-[1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OC2CCN(C(C)C)CC2)n1.
What is the InChIKey of N-[1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is KNVLDQJMNQEDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O/c1-14(2)32-9-7-17(8-10-32)33-24-20-16(5-4-6-18(20)25)11-19(31-24)15(3)30-23-21-22(27-12-26-21)28-13-29-23/h4-6,11-15,17H,7-10H2,1-3H3,(H2,26,27,28,29,30).
What are the key properties of N-[1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[1-[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 4.98, 6 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-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 68749004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).