2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one

C24H21F2N7O2 — CID 162658011

IUPAC2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one
SMILESCCn1c(C(C)n2nc(-c3ccc(OC)c(F)c3)c3c(N)ncnc32)nc2cccc(F)c2c1=O
InChIInChI=1S/C24H21F2N7O2/c1-4-32-22(30-16-7-5-6-14(25)18(16)24(32)34)12(2)33-23-19(21(27)28-11-29-23)20(31-33)13-8-9-17(35-3)15(26)10-13/h5-12H,4H2,1-3H3,(H2,27,28,29)
InChIKeyZLQLNCILSICCEH-UHFFFAOYSA-N
MW477.48 g/mol
LogP3.70
Rot. Bonds5

About 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one

2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one (PubChem CID 162658011) has the molecular formula C24H21F2N7O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one
PubChem CID162658011
Molecular FormulaC24H21F2N7O2
Molecular Weight477.48 g/mol
Exact Mass477.17
IUPAC Name2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one
SMILESCCn1c(C(C)n2nc(-c3ccc(OC)c(F)c3)c3c(N)ncnc32)nc2cccc(F)c2c1=O
InChIInChI=1S/C24H21F2N7O2/c1-4-32-22(30-16-7-5-6-14(25)18(16)24(32)34)12(2)33-23-19(21(27)28-11-29-23)20(31-33)13-8-9-17(35-3)15(26)10-13/h5-12H,4H2,1-3H3,(H2,27,28,29)
InChIKeyZLQLNCILSICCEH-UHFFFAOYSA-N
XLogP3.70
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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2-{[4-Amino-3-(3-Fluoro-5-Hydroxyphenyl)-1h-Pyrazolo[3,4-D]pyrimidin-1-Yl]methyl}-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-One
CID 25097993
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CID 135566371
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3-((4-Amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-8-methyl-2-o-tolylisoquinolin-1(2H)-one
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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one?
The IUPAC name of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one (CID 162658011) is 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one is CCn1c(C(C)n2nc(-c3ccc(OC)c(F)c3)c3c(N)ncnc32)nc2cccc(F)c2c1=O.
What is the InChIKey of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one?
The InChIKey is ZLQLNCILSICCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O2/c1-4-32-22(30-16-7-5-6-14(25)18(16)24(32)34)12(2)33-23-19(21(27)28-11-29-23)20(31-33)13-8-9-17(35-3)15(26)10-13/h5-12H,4H2,1-3H3,(H2,27,28,29).
What are the key properties of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one?
2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one has a molecular weight of 477.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-ethyl-5-fluoroquinazolin-4-one is sourced from PubChem (CID 162658011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).