3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one

C21H15IN6O2 — CID 118131028

IUPAC3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one
SMILESCC(c1oc(=O)c2ccccc2c1-c1ccccn1)n1nc(I)c2c(N)ncnc21
InChIInChI=1S/C21H15IN6O2/c1-11(28-20-16(18(22)27-28)19(23)25-10-26-20)17-15(14-8-4-5-9-24-14)12-6-2-3-7-13(12)21(29)30-17/h2-11H,1H3,(H2,23,25,26)
InChIKeyPLJRNMSAHMSOCX-UHFFFAOYSA-N
MW510.30 g/mol
LogP3.79
Rot. Bonds3

About 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one

3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one (PubChem CID 118131028) has the molecular formula C21H15IN6O2 and a molecular weight of 510.30 g/mol. Its IUPAC name is 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one.

Molecular Properties

Compound Name3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one
PubChem CID118131028
Molecular FormulaC21H15IN6O2
Molecular Weight510.30 g/mol
Exact Mass510.03
IUPAC Name3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one
SMILESCC(c1oc(=O)c2ccccc2c1-c1ccccn1)n1nc(I)c2c(N)ncnc21
InChIInChI=1S/C21H15IN6O2/c1-11(28-20-16(18(22)27-28)19(23)25-10-26-20)17-15(14-8-4-5-9-24-14)12-6-2-3-7-13(12)21(29)30-17/h2-11H,1H3,(H2,23,25,26)
InChIKeyPLJRNMSAHMSOCX-UHFFFAOYSA-N
XLogP3.79
TPSA112.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one?
The IUPAC name of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one (CID 118131028) is 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one.
What is the SMILES notation for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one?
The canonical SMILES for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one is CC(c1oc(=O)c2ccccc2c1-c1ccccn1)n1nc(I)c2c(N)ncnc21.
What is the InChIKey of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one?
The InChIKey is PLJRNMSAHMSOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IN6O2/c1-11(28-20-16(18(22)27-28)19(23)25-10-26-20)17-15(14-8-4-5-9-24-14)12-6-2-3-7-13(12)21(29)30-17/h2-11H,1H3,(H2,23,25,26).
What are the key properties of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one?
3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one has a molecular weight of 510.30 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-pyridin-2-ylisochromen-1-one is sourced from PubChem (CID 118131028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).