3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one

C42H38FN5O5 — CID 118131155

IUPAC3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one
SMILESCC(c1oc(=O)c2ccccc2c1-c1cccc(C2OC(C)(C)C(C)(C)O2)c1)n1nc(-c2cc(F)cc(OCc3ccccc3)c2)c2c(N)ncnc21
InChIInChI=1S/C42H38FN5O5/c1-24(48-38-34(37(44)45-23-46-38)35(47-48)28-19-29(43)21-30(20-28)50-22-25-12-7-6-8-13-25)36-33(31-16-9-10-17-32(31)39(49)51-36)26-14-11-15-27(18-26)40-52-41(2,3)42(4,5)53-40/h6-21,23-24,40H,22H2,1-5H3,(H2,44,45,46)
InChIKeyLMGVDPDENMREIX-UHFFFAOYSA-N
MW711.79 g/mol
LogP8.78
Rot. Bonds8

About 3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one

3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one (PubChem CID 118131155) has the molecular formula C42H38FN5O5 and a molecular weight of 711.79 g/mol. Its IUPAC name is 3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one.

Molecular Properties

Compound Name3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one
PubChem CID118131155
Molecular FormulaC42H38FN5O5
Molecular Weight711.79 g/mol
Exact Mass711.29
IUPAC Name3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one
SMILESCC(c1oc(=O)c2ccccc2c1-c1cccc(C2OC(C)(C)C(C)(C)O2)c1)n1nc(-c2cc(F)cc(OCc3ccccc3)c2)c2c(N)ncnc21
InChIInChI=1S/C42H38FN5O5/c1-24(48-38-34(37(44)45-23-46-38)35(47-48)28-19-29(43)21-30(20-28)50-22-25-12-7-6-8-13-25)36-33(31-16-9-10-17-32(31)39(49)51-36)26-14-11-15-27(18-26)40-52-41(2,3)42(4,5)53-40/h6-21,23-24,40H,22H2,1-5H3,(H2,44,45,46)
InChIKeyLMGVDPDENMREIX-UHFFFAOYSA-N
XLogP8.78
TPSA127.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.79
LogP ≤ 58.78
H-Bond Donors ≤ 51
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-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one?
The IUPAC name of 3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one (CID 118131155) is 3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one.
What is the SMILES notation for 3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one?
The canonical SMILES for 3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one is CC(c1oc(=O)c2ccccc2c1-c1cccc(C2OC(C)(C)C(C)(C)O2)c1)n1nc(-c2cc(F)cc(OCc3ccccc3)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one?
The InChIKey is LMGVDPDENMREIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38FN5O5/c1-24(48-38-34(37(44)45-23-46-38)35(47-48)28-19-29(43)21-30(20-28)50-22-25-12-7-6-8-13-25)36-33(31-16-9-10-17-32(31)39(49)51-36)26-14-11-15-27(18-26)40-52-41(2,3)42(4,5)53-40/h6-21,23-24,40H,22H2,1-5H3,(H2,44,45,46).
What are the key properties of 3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one?
3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one has a molecular weight of 711.79 g/mol, XLogP of 8.78, 8 rotatable bonds, 1 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-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one is sourced from PubChem (CID 118131155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).