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

C23H19F2N7O2 — CID 162664331

IUPAC2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-methylquinazolin-4-one
SMILESCOc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C)c3ncnc(N)c23)cc1F
InChIInChI=1S/C23H19F2N7O2/c1-11(21-29-15-6-4-5-13(24)17(15)23(33)31(21)2)32-22-18(20(26)27-10-28-22)19(30-32)12-7-8-16(34-3)14(25)9-12/h4-11H,1-3H3,(H2,26,27,28)
InChIKeyDRVJCSDNBQKHOS-UHFFFAOYSA-N
MW463.45 g/mol
LogP3.22
Rot. Bonds4

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

2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-methylquinazolin-4-one (PubChem CID 162664331) has the molecular formula C23H19F2N7O2 and a molecular weight of 463.45 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-methylquinazolin-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-methylquinazolin-4-one
PubChem CID162664331
Molecular FormulaC23H19F2N7O2
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC Name2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-methylquinazolin-4-one
SMILESCOc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C)c3ncnc(N)c23)cc1F
InChIInChI=1S/C23H19F2N7O2/c1-11(21-29-15-6-4-5-13(24)17(15)23(33)31(21)2)32-22-18(20(26)27-10-28-22)19(30-32)12-7-8-16(34-3)14(25)9-12/h4-11H,1-3H3,(H2,26,27,28)
InChIKeyDRVJCSDNBQKHOS-UHFFFAOYSA-N
XLogP3.22
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-methylquinazolin-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-methylquinazolin-4-one (CID 162664331) is 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-methylquinazolin-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-methylquinazolin-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-methylquinazolin-4-one is COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C)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-methylquinazolin-4-one?
The InChIKey is DRVJCSDNBQKHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O2/c1-11(21-29-15-6-4-5-13(24)17(15)23(33)31(21)2)32-22-18(20(26)27-10-28-22)19(30-32)12-7-8-16(34-3)14(25)9-12/h4-11H,1-3H3,(H2,26,27,28).
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-methylquinazolin-4-one?
2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-methylquinazolin-4-one has a molecular weight of 463.45 g/mol, XLogP of 3.22, 4 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]-5-fluoro-3-methylquinazolin-4-one is sourced from PubChem (CID 162664331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).