3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one

C18H17N5O2 — CID 144865817

IUPAC3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one
SMILESCc1c(C(C)n2nc(C)c3c(N)ncnc32)oc(=O)c2ccccc12
InChIInChI=1S/C18H17N5O2/c1-9-12-6-4-5-7-13(12)18(24)25-15(9)11(3)23-17-14(10(2)22-23)16(19)20-8-21-17/h4-8,11H,1-3H3,(H2,19,20,21)
InChIKeyHIXZXXIAOALINT-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.74
Rot. Bonds2

About 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one

3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one (PubChem CID 144865817) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one.

Molecular Properties

Compound Name3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one
PubChem CID144865817
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one
SMILESCc1c(C(C)n2nc(C)c3c(N)ncnc32)oc(=O)c2ccccc12
InChIInChI=1S/C18H17N5O2/c1-9-12-6-4-5-7-13(12)18(24)25-15(9)11(3)23-17-14(10(2)22-23)16(19)20-8-21-17/h4-8,11H,1-3H3,(H2,19,20,21)
InChIKeyHIXZXXIAOALINT-UHFFFAOYSA-N
XLogP2.74
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one?
The IUPAC name of 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one (CID 144865817) is 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one.
What is the SMILES notation for 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one?
The canonical SMILES for 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one is Cc1c(C(C)n2nc(C)c3c(N)ncnc32)oc(=O)c2ccccc12.
What is the InChIKey of 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one?
The InChIKey is HIXZXXIAOALINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-9-12-6-4-5-7-13(12)18(24)25-15(9)11(3)23-17-14(10(2)22-23)16(19)20-8-21-17/h4-8,11H,1-3H3,(H2,19,20,21).
What are the key properties of 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one?
3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one has a molecular weight of 335.37 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-methylisochromen-1-one is sourced from PubChem (CID 144865817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).