1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

C16H12ClIN6 — CID 58515048

IUPAC1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1cc2ccccc2nc1Cl)n1nc(I)c2c(N)ncnc21
InChIInChI=1S/C16H12ClIN6/c1-8(10-6-9-4-2-3-5-11(9)22-13(10)17)24-16-12(14(18)23-24)15(19)20-7-21-16/h2-8H,1H3,(H2,19,20,21)
InChIKeyNTQVWTKHDHMCFM-UHFFFAOYSA-N
MW450.67 g/mol
LogP3.82
Rot. Bonds2

About 1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 58515048) has the molecular formula C16H12ClIN6 and a molecular weight of 450.67 g/mol. Its IUPAC name is 1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID58515048
Molecular FormulaC16H12ClIN6
Molecular Weight450.67 g/mol
Exact Mass449.99
IUPAC Name1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1cc2ccccc2nc1Cl)n1nc(I)c2c(N)ncnc21
InChIInChI=1S/C16H12ClIN6/c1-8(10-6-9-4-2-3-5-11(9)22-13(10)17)24-16-12(14(18)23-24)15(19)20-7-21-16/h2-8H,1H3,(H2,19,20,21)
InChIKeyNTQVWTKHDHMCFM-UHFFFAOYSA-N
XLogP3.82
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.67
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (CID 58515048) is 1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is CC(c1cc2ccccc2nc1Cl)n1nc(I)c2c(N)ncnc21.
What is the InChIKey of 1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NTQVWTKHDHMCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClIN6/c1-8(10-6-9-4-2-3-5-11(9)22-13(10)17)24-16-12(14(18)23-24)15(19)20-7-21-16/h2-8H,1H3,(H2,19,20,21).
What are the key properties of 1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 450.67 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloroquinolin-3-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 58515048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).