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

C25H23F2N7O2 — CID 162643283

IUPAC2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-propan-2-ylquinazolin-4-one
SMILESCOc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C(C)C)c3ncnc(N)c23)cc1F
InChIInChI=1S/C25H23F2N7O2/c1-12(2)33-23(31-17-7-5-6-15(26)19(17)25(33)35)13(3)34-24-20(22(28)29-11-30-24)21(32-34)14-8-9-18(36-4)16(27)10-14/h5-13H,1-4H3,(H2,28,29,30)
InChIKeyKGDJWHSIYSFJPB-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.26
Rot. Bonds5

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

2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-propan-2-ylquinazolin-4-one (PubChem CID 162643283) has the molecular formula C25H23F2N7O2 and a molecular weight of 491.50 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-propan-2-ylquinazolin-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-propan-2-ylquinazolin-4-one
PubChem CID162643283
Molecular FormulaC25H23F2N7O2
Molecular Weight491.50 g/mol
Exact Mass491.19
IUPAC Name2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-propan-2-ylquinazolin-4-one
SMILESCOc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C(C)C)c3ncnc(N)c23)cc1F
InChIInChI=1S/C25H23F2N7O2/c1-12(2)33-23(31-17-7-5-6-15(26)19(17)25(33)35)13(3)34-24-20(22(28)29-11-30-24)21(32-34)14-8-9-18(36-4)16(27)10-14/h5-13H,1-4H3,(H2,28,29,30)
InChIKeyKGDJWHSIYSFJPB-UHFFFAOYSA-N
XLogP4.26
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.26
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-propan-2-ylquinazolin-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-propan-2-ylquinazolin-4-one (CID 162643283) is 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-propan-2-ylquinazolin-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-propan-2-ylquinazolin-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-propan-2-ylquinazolin-4-one is COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C(C)C)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-propan-2-ylquinazolin-4-one?
The InChIKey is KGDJWHSIYSFJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O2/c1-12(2)33-23(31-17-7-5-6-15(26)19(17)25(33)35)13(3)34-24-20(22(28)29-11-30-24)21(32-34)14-8-9-18(36-4)16(27)10-14/h5-13H,1-4H3,(H2,28,29,30).
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-propan-2-ylquinazolin-4-one?
2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-propan-2-ylquinazolin-4-one has a molecular weight of 491.50 g/mol, XLogP of 4.26, 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]-5-fluoro-3-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 162643283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).