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

C26H23F2N7O2 — CID 162655842

IUPAC2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-cyclobutylmethyl]-5-fluoro-3-methylquinazolin-4-one
SMILESCOc1ccc(-c2nn(C(c3nc4cccc(F)c4c(=O)n3C)C3CCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C26H23F2N7O2/c1-34-25(32-17-8-4-7-15(27)19(17)26(34)36)22(13-5-3-6-13)35-24-20(23(29)30-12-31-24)21(33-35)14-9-10-18(37-2)16(28)11-14/h4,7-13,22H,3,5-6H2,1-2H3,(H2,29,30,31)
InChIKeyQOOXXMLZDRYVLM-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.00
Rot. Bonds5

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

2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-cyclobutylmethyl]-5-fluoro-3-methylquinazolin-4-one (PubChem CID 162655842) has the molecular formula C26H23F2N7O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-cyclobutylmethyl]-5-fluoro-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-cyclobutylmethyl]-5-fluoro-3-methylquinazolin-4-one
PubChem CID162655842
Molecular FormulaC26H23F2N7O2
Molecular Weight503.51 g/mol
Exact Mass503.19
IUPAC Name2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-cyclobutylmethyl]-5-fluoro-3-methylquinazolin-4-one
SMILESCOc1ccc(-c2nn(C(c3nc4cccc(F)c4c(=O)n3C)C3CCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C26H23F2N7O2/c1-34-25(32-17-8-4-7-15(27)19(17)26(34)36)22(13-5-3-6-13)35-24-20(23(29)30-12-31-24)21(33-35)14-9-10-18(37-2)16(28)11-14/h4,7-13,22H,3,5-6H2,1-2H3,(H2,29,30,31)
InChIKeyQOOXXMLZDRYVLM-UHFFFAOYSA-N
XLogP4.00
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-cyclobutylmethyl]-5-fluoro-3-methylquinazolin-4-one?
The IUPAC name of 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-cyclobutylmethyl]-5-fluoro-3-methylquinazolin-4-one (CID 162655842) is 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-cyclobutylmethyl]-5-fluoro-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-cyclobutylmethyl]-5-fluoro-3-methylquinazolin-4-one?
The canonical SMILES for 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-cyclobutylmethyl]-5-fluoro-3-methylquinazolin-4-one is COc1ccc(-c2nn(C(c3nc4cccc(F)c4c(=O)n3C)C3CCC3)c3ncnc(N)c23)cc1F.
What is the InChIKey of 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-cyclobutylmethyl]-5-fluoro-3-methylquinazolin-4-one?
The InChIKey is QOOXXMLZDRYVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O2/c1-34-25(32-17-8-4-7-15(27)19(17)26(34)36)22(13-5-3-6-13)35-24-20(23(29)30-12-31-24)21(33-35)14-9-10-18(37-2)16(28)11-14/h4,7-13,22H,3,5-6H2,1-2H3,(H2,29,30,31).
What are the key properties of 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-cyclobutylmethyl]-5-fluoro-3-methylquinazolin-4-one?
2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-cyclobutylmethyl]-5-fluoro-3-methylquinazolin-4-one has a molecular weight of 503.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-cyclobutylmethyl]-5-fluoro-3-methylquinazolin-4-one is sourced from PubChem (CID 162655842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).