1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

C20H15ClIN7 — CID 118573397

IUPAC1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1cc2cc(Cl)ccn2c1-c1ccccn1)n1nc(I)c2c(N)ncnc21
InChIInChI=1S/C20H15ClIN7/c1-11(29-20-16(18(22)27-29)19(23)25-10-26-20)14-9-13-8-12(21)5-7-28(13)17(14)15-4-2-3-6-24-15/h2-11H,1H3,(H2,23,25,26)
InChIKeyZITHSEFGBNUIMG-UHFFFAOYSA-N
MW515.75 g/mol
LogP4.59
Rot. Bonds3

About 1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine

1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118573397) has the molecular formula C20H15ClIN7 and a molecular weight of 515.75 g/mol. Its IUPAC name is 1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118573397
Molecular FormulaC20H15ClIN7
Molecular Weight515.75 g/mol
Exact Mass515.01
IUPAC Name1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(c1cc2cc(Cl)ccn2c1-c1ccccn1)n1nc(I)c2c(N)ncnc21
InChIInChI=1S/C20H15ClIN7/c1-11(29-20-16(18(22)27-29)19(23)25-10-26-20)14-9-13-8-12(21)5-7-28(13)17(14)15-4-2-3-6-24-15/h2-11H,1H3,(H2,23,25,26)
InChIKeyZITHSEFGBNUIMG-UHFFFAOYSA-N
XLogP4.59
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.75
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine (CID 118573397) is 1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is CC(c1cc2cc(Cl)ccn2c1-c1ccccn1)n1nc(I)c2c(N)ncnc21.
What is the InChIKey of 1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZITHSEFGBNUIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClIN7/c1-11(29-20-16(18(22)27-29)19(23)25-10-26-20)14-9-13-8-12(21)5-7-28(13)17(14)15-4-2-3-6-24-15/h2-11H,1H3,(H2,23,25,26).
What are the key properties of 1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 515.75 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-chloro-3-pyridin-2-ylindolizin-2-yl)ethyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118573397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).