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

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Related Compounds

2-{[4-Amino-3-(3-Fluoro-4-Hydroxyphenyl)-1h-Pyrazolo[3,4-D]pyrimidin-1-Yl]methyl}-5-Methyl-3-(2-Methylphenyl)quinazolin-4(3h)-One
CID 135566371
2-(2,6-Difluoro-4-Methoxyphenyl)-1-(4-{4-[(3-Methyl-1h-Pyrazol-5-Yl)amino]pyrrolo[2,1-F][1,2,4]triazin-2-Yl}piperazin-1-Yl)ethanone
CID 49859752
1-(4-benzoylpiperazin-1-yl)-2-[4-[3-(4-methoxyphenyl)pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 25024302
N-tert-butyl-2-(5-(difluoromethoxy)-1-methyl-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71280456
N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735440
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
(S,E)-2-(2-((4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)pyrrolidine-1-carbonyl)-4-(dimethylamino)-4-methylpent-2-enenitrile
CID 72714896
(R,E)-2-(2-((4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)pyrrolidine-1-carbonyl)-4-(dimethylamino)-4-methylpent-2-enenitrile
CID 91754620
6-(4-phenoxyphenyl)-3-(1-prop-2-enoylpiperidin-4-yl)-5H-imidazo[1,2-b]pyrazole-7-carboxamide
CID 117677006
US11866405, Example 22
CID 163396268
N-[5-[2-(difluoromethoxy)-5-methylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142477311
N-[5-[2-(difluoromethoxy)-5-ethylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 162656118

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).