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

C26H21F2N9O2 — CID 162674861

IUPAC2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one
SMILESCOc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3-c3cnn(C)c3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C26H21F2N9O2/c1-13(24-33-18-6-4-5-16(27)20(18)26(38)36(24)15-10-32-35(2)11-15)37-25-21(23(29)30-12-31-25)22(34-37)14-7-8-19(39-3)17(28)9-14/h4-13H,1-3H3,(H2,29,30,31)
InChIKeyYTLRLUKTTWRSNV-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.40
Rot. Bonds5

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

2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one (PubChem CID 162674861) has the molecular formula C26H21F2N9O2 and a molecular weight of 529.51 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one
PubChem CID162674861
Molecular FormulaC26H21F2N9O2
Molecular Weight529.51 g/mol
Exact Mass529.18
IUPAC Name2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one
SMILESCOc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3-c3cnn(C)c3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C26H21F2N9O2/c1-13(24-33-18-6-4-5-16(27)20(18)26(38)36(24)15-10-32-35(2)11-15)37-25-21(23(29)30-12-31-25)22(34-37)14-7-8-19(39-3)17(28)9-14/h4-13H,1-3H3,(H2,29,30,31)
InChIKeyYTLRLUKTTWRSNV-UHFFFAOYSA-N
XLogP3.40
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one with MolForge

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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]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one?
The IUPAC name of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one (CID 162674861) is 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-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]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one is COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3-c3cnn(C)c3)c3ncnc(N)c23)cc1F.
What is the InChIKey of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one?
The InChIKey is YTLRLUKTTWRSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N9O2/c1-13(24-33-18-6-4-5-16(27)20(18)26(38)36(24)15-10-32-35(2)11-15)37-25-21(23(29)30-12-31-25)22(34-37)14-7-8-19(39-3)17(28)9-14/h4-13H,1-3H3,(H2,29,30,31).
What are the key properties of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one?
2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one has a molecular weight of 529.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 11 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]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one is sourced from PubChem (CID 162674861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).