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

C28H27F2N7O2 — CID 146635364

IUPAC2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclohexyl-5-fluoroquinazolin-4-one
SMILESCOc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CCCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C28H27F2N7O2/c1-15(26-34-20-10-6-9-18(29)22(20)28(38)36(26)17-7-4-3-5-8-17)37-27-23(25(31)32-14-33-27)24(35-37)16-11-12-21(39-2)19(30)13-16/h6,9-15,17H,3-5,7-8H2,1-2H3,(H2,31,32,33)
InChIKeyVXPIATPXLUJGTM-UHFFFAOYSA-N
MW531.57 g/mol
LogP5.19
Rot. Bonds5

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

2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclohexyl-5-fluoroquinazolin-4-one (PubChem CID 146635364) has the molecular formula C28H27F2N7O2 and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclohexyl-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclohexyl-5-fluoroquinazolin-4-one
PubChem CID146635364
Molecular FormulaC28H27F2N7O2
Molecular Weight531.57 g/mol
Exact Mass531.22
IUPAC Name2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclohexyl-5-fluoroquinazolin-4-one
SMILESCOc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CCCCC3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C28H27F2N7O2/c1-15(26-34-20-10-6-9-18(29)22(20)28(38)36(26)17-7-4-3-5-8-17)37-27-23(25(31)32-14-33-27)24(35-37)16-11-12-21(39-2)19(30)13-16/h6,9-15,17H,3-5,7-8H2,1-2H3,(H2,31,32,33)
InChIKeyVXPIATPXLUJGTM-UHFFFAOYSA-N
XLogP5.19
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 55.19
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]-3-cyclohexyl-5-fluoroquinazolin-4-one?
The IUPAC name of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclohexyl-5-fluoroquinazolin-4-one (CID 146635364) is 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclohexyl-5-fluoroquinazolin-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]-3-cyclohexyl-5-fluoroquinazolin-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclohexyl-5-fluoroquinazolin-4-one is COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CCCCC3)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]-3-cyclohexyl-5-fluoroquinazolin-4-one?
The InChIKey is VXPIATPXLUJGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O2/c1-15(26-34-20-10-6-9-18(29)22(20)28(38)36(26)17-7-4-3-5-8-17)37-27-23(25(31)32-14-33-27)24(35-37)16-11-12-21(39-2)19(30)13-16/h6,9-15,17H,3-5,7-8H2,1-2H3,(H2,31,32,33).
What are the key properties of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclohexyl-5-fluoroquinazolin-4-one?
2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclohexyl-5-fluoroquinazolin-4-one has a molecular weight of 531.57 g/mol, XLogP of 5.19, 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]-3-cyclohexyl-5-fluoroquinazolin-4-one is sourced from PubChem (CID 146635364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).