3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one

C33H34FN7O3 — CID 118131339

IUPAC3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one
SMILESCC(c1oc(=O)c2ccccc2c1C1=CCCN(C2CCN(C)CC2)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C33H34FN7O3/c1-19(41-32-28(31(35)36-18-37-32)29(38-41)21-14-22(34)16-24(42)15-21)30-27(25-7-3-4-8-26(25)33(43)44-30)20-6-5-11-40(17-20)23-9-12-39(2)13-10-23/h3-4,6-8,14-16,18-19,23,42H,5,9-13,17H2,1-2H3,(H2,35,36,37)
InChIKeyUXUFDAQZWJCUSP-UHFFFAOYSA-N
MW595.68 g/mol
LogP4.82
Rot. Bonds5

About 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one

3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one (PubChem CID 118131339) has the molecular formula C33H34FN7O3 and a molecular weight of 595.68 g/mol. Its IUPAC name is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one.

Molecular Properties

Compound Name3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one
PubChem CID118131339
Molecular FormulaC33H34FN7O3
Molecular Weight595.68 g/mol
Exact Mass595.27
IUPAC Name3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one
SMILESCC(c1oc(=O)c2ccccc2c1C1=CCCN(C2CCN(C)CC2)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C33H34FN7O3/c1-19(41-32-28(31(35)36-18-37-32)29(38-41)21-14-22(34)16-24(42)15-21)30-27(25-7-3-4-8-26(25)33(43)44-30)20-6-5-11-40(17-20)23-9-12-39(2)13-10-23/h3-4,6-8,14-16,18-19,23,42H,5,9-13,17H2,1-2H3,(H2,35,36,37)
InChIKeyUXUFDAQZWJCUSP-UHFFFAOYSA-N
XLogP4.82
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.68
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one?
The IUPAC name of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one (CID 118131339) is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one.
What is the SMILES notation for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one?
The canonical SMILES for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one is CC(c1oc(=O)c2ccccc2c1C1=CCCN(C2CCN(C)CC2)C1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one?
The InChIKey is UXUFDAQZWJCUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O3/c1-19(41-32-28(31(35)36-18-37-32)29(38-41)21-14-22(34)16-24(42)15-21)30-27(25-7-3-4-8-26(25)33(43)44-30)20-6-5-11-40(17-20)23-9-12-39(2)13-10-23/h3-4,6-8,14-16,18-19,23,42H,5,9-13,17H2,1-2H3,(H2,35,36,37).
What are the key properties of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one?
3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one has a molecular weight of 595.68 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[1-(1-methylpiperidin-4-yl)-3,6-dihydro-2H-pyridin-5-yl]isochromen-1-one is sourced from PubChem (CID 118131339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).