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-cyclopentyl-5-fluoroquinazolin-4-one

C55H52F4N14O4 — CID 163464720

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-cyclopentyl-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;2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one (PubChem CID 163464720) has the molecular formula C55H52F4N14O4 and a molecular weight of 1049.11 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;2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one.

Molecular Properties

• Compound Name: 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-cyclopentyl-5-fluoroquinazolin-4-one
• PubChem CID: 163464720
• Molecular Formula: C55H52F4N14O4
• Molecular Weight: 1049.11 g/mol
• Exact Mass: 1048.42
• IUPAC Name: 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-cyclopentyl-5-fluoroquinazolin-4-one
• SMILES: COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CCCC3)c3ncnc(N)c23)cc1F.COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CCCCC3)c3ncnc(N)c23)cc1F
• InChI: InChI=1S/C28H27F2N7O2.C27H25F2N7O2/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;1-14(25-33-19-9-5-8-17(28)21(19)27(37)35(25)16-6-3-4-7-16)36-26-22(24(30)31-13-32-26)23(34-36)15-10-11-20(38-2)18(29)12-15/h6,9-15,17H,3-5,7-8H2,1-2H3,(H2,31,32,33);5,8-14,16H,3-4,6-7H2,1-2H3,(H2,30,31,32)
• InChIKey: BROBBSQSHRRCHY-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 227.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.11
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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;2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-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;2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one (CID 163464720) is 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-cyclopentyl-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;2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-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;2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one is COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CCCC3)c3ncnc(N)c23)cc1F.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;2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one?

The InChIKey is BROBBSQSHRRCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O2.C27H25F2N7O2/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;1-14(25-33-19-9-5-8-17(28)21(19)27(37)35(25)16-6-3-4-7-16)36-26-22(24(30)31-13-32-26)23(34-36)15-10-11-20(38-2)18(29)12-15/h6,9-15,17H,3-5,7-8H2,1-2H3,(H2,31,32,33);5,8-14,16H,3-4,6-7H2,1-2H3,(H2,30,31,32).

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-cyclopentyl-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;2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one has a molecular weight of 1049.11 g/mol, XLogP of 9.98, 10 rotatable bonds, 2 hydrogen bond donors, and 18 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;2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one is sourced from PubChem (CID 163464720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).