3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one

C21H19IN6O2 — CID 118131145

IUPAC3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one
SMILESCC(c1oc(=O)c2ccccc2c1C1=CCNCC1)n1nc(I)c2c(N)ncnc21
InChIInChI=1S/C21H19IN6O2/c1-11(28-20-16(18(22)27-28)19(23)25-10-26-20)17-15(12-6-8-24-9-7-12)13-4-2-3-5-14(13)21(29)30-17/h2-6,10-11,24H,7-9H2,1H3,(H2,23,25,26)
InChIKeyBTXHNIYAMHWEKX-UHFFFAOYSA-N
MW514.33 g/mol
LogP3.11
Rot. Bonds3

About 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one

3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one (PubChem CID 118131145) has the molecular formula C21H19IN6O2 and a molecular weight of 514.33 g/mol. Its IUPAC name is 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one.

Molecular Properties

Compound Name3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one
PubChem CID118131145
Molecular FormulaC21H19IN6O2
Molecular Weight514.33 g/mol
Exact Mass514.06
IUPAC Name3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one
SMILESCC(c1oc(=O)c2ccccc2c1C1=CCNCC1)n1nc(I)c2c(N)ncnc21
InChIInChI=1S/C21H19IN6O2/c1-11(28-20-16(18(22)27-28)19(23)25-10-26-20)17-15(12-6-8-24-9-7-12)13-4-2-3-5-14(13)21(29)30-17/h2-6,10-11,24H,7-9H2,1H3,(H2,23,25,26)
InChIKeyBTXHNIYAMHWEKX-UHFFFAOYSA-N
XLogP3.11
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
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-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one?
The IUPAC name of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one (CID 118131145) is 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one.
What is the SMILES notation for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one?
The canonical SMILES for 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one is CC(c1oc(=O)c2ccccc2c1C1=CCNCC1)n1nc(I)c2c(N)ncnc21.
What is the InChIKey of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one?
The InChIKey is BTXHNIYAMHWEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IN6O2/c1-11(28-20-16(18(22)27-28)19(23)25-10-26-20)17-15(12-6-8-24-9-7-12)13-4-2-3-5-14(13)21(29)30-17/h2-6,10-11,24H,7-9H2,1H3,(H2,23,25,26).
What are the key properties of 3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one?
3-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one has a molecular weight of 514.33 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 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-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one is sourced from PubChem (CID 118131145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).