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

C23H24N6O2 — CID 123861746

IUPAC3-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one
SMILESCCc1nn(C(C)c2oc(=O)c3ccccc3c2C2=CCNCC2)c2ncnc(N)c12
InChIInChI=1S/C23H24N6O2/c1-3-17-19-21(24)26-12-27-22(19)29(28-17)13(2)20-18(14-8-10-25-11-9-14)15-6-4-5-7-16(15)23(30)31-20/h4-8,12-13,25H,3,9-11H2,1-2H3,(H2,24,26,27)
InChIKeyGXDYKRQSTAYRCE-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.06
Rot. Bonds4

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

3-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one (PubChem CID 123861746) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-[1-(4-amino-3-ethylpyrazolo[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-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one
PubChem CID123861746
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name3-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one
SMILESCCc1nn(C(C)c2oc(=O)c3ccccc3c2C2=CCNCC2)c2ncnc(N)c12
InChIInChI=1S/C23H24N6O2/c1-3-17-19-21(24)26-12-27-22(19)29(28-17)13(2)20-18(14-8-10-25-11-9-14)15-6-4-5-7-16(15)23(30)31-20/h4-8,12-13,25H,3,9-11H2,1-2H3,(H2,24,26,27)
InChIKeyGXDYKRQSTAYRCE-UHFFFAOYSA-N
XLogP3.06
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-3-ethylpyrazolo[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-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one (CID 123861746) is 3-[1-(4-amino-3-ethylpyrazolo[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-ethylpyrazolo[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-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one is CCc1nn(C(C)c2oc(=O)c3ccccc3c2C2=CCNCC2)c2ncnc(N)c12.
What is the InChIKey of 3-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one?
The InChIKey is GXDYKRQSTAYRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-3-17-19-21(24)26-12-27-22(19)29(28-17)13(2)20-18(14-8-10-25-11-9-14)15-6-4-5-7-16(15)23(30)31-20/h4-8,12-13,25H,3,9-11H2,1-2H3,(H2,24,26,27).
What are the key properties of 3-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one?
3-[1-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one has a molecular weight of 416.49 g/mol, XLogP of 3.06, 4 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-ethylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one is sourced from PubChem (CID 123861746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).