3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one

C22H18N6O2 — CID 118131024

IUPAC3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one
SMILESCc1cc(-c2c(C(C)n3ncc4c(N)ncnc43)oc(=O)c3ccccc23)ccn1
InChIInChI=1S/C22H18N6O2/c1-12-9-14(7-8-24-12)18-15-5-3-4-6-16(15)22(29)30-19(18)13(2)28-21-17(10-27-28)20(23)25-11-26-21/h3-11,13H,1-2H3,(H2,23,25,26)
InChIKeyKQXCRBQESWPOGE-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.49
Rot. Bonds3

About 3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one

3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one (PubChem CID 118131024) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one.

Molecular Properties

Compound Name3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one
PubChem CID118131024
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one
SMILESCc1cc(-c2c(C(C)n3ncc4c(N)ncnc43)oc(=O)c3ccccc23)ccn1
InChIInChI=1S/C22H18N6O2/c1-12-9-14(7-8-24-12)18-15-5-3-4-6-16(15)22(29)30-19(18)13(2)28-21-17(10-27-28)20(23)25-11-26-21/h3-11,13H,1-2H3,(H2,23,25,26)
InChIKeyKQXCRBQESWPOGE-UHFFFAOYSA-N
XLogP3.49
TPSA112.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one?
The IUPAC name of 3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one (CID 118131024) is 3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one.
What is the SMILES notation for 3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one?
The canonical SMILES for 3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one is Cc1cc(-c2c(C(C)n3ncc4c(N)ncnc43)oc(=O)c3ccccc23)ccn1.
What is the InChIKey of 3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one?
The InChIKey is KQXCRBQESWPOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-12-9-14(7-8-24-12)18-15-5-3-4-6-16(15)22(29)30-19(18)13(2)28-21-17(10-27-28)20(23)25-11-26-21/h3-11,13H,1-2H3,(H2,23,25,26).
What are the key properties of 3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one?
3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one has a molecular weight of 398.43 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(2-methyl-4-pyridinyl)isochromen-1-one is sourced from PubChem (CID 118131024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).