2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(2-phenylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C109H102F4N22O9S — CID 160625916

About 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(2-phenylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(2-phenylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 160625916) has the molecular formula C109H102F4N22O9S and a molecular weight of 1972.22 g/mol. Its IUPAC name is 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(2-phenylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(2-phenylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 160625916
• Molecular Formula: C109H102F4N22O9S
• Molecular Weight: 1972.22 g/mol
• Exact Mass: 1970.79
• IUPAC Name: 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(2-phenylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)n1nc(-c2ccc(Oc3cc(F)cc(OCc4cccn4C)c3)cc2)c2c(N)ncnc21.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3)c2)s1.Cn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2)c1.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(CCc4ccccc4)c3)cc1)nn2C1CCOCC1
• InChI: InChI=1S/C30H28FN5O2.C28H27FN6O2.C26H25FN6O2.C25H22FN5O3S/c31-23-16-21(7-6-20-4-2-1-3-5-20)17-26(18-23)38-25-10-8-22(9-11-25)28-27-29(32)33-19-34-30(27)36(35-28)24-12-14-37-15-13-24;1-34-12-4-7-21(34)16-36-23-13-19(29)14-24(15-23)37-22-10-8-18(9-11-22)26-25-27(30)31-17-32-28(25)35(33-26)20-5-2-3-6-20;1-16(2)33-26-23(25(28)29-15-30-26)24(31-33)17-6-8-20(9-7-17)35-22-12-18(27)11-21(13-22)34-14-19-5-4-10-32(19)3;1-15-2-7-21(35-15)13-33-19-10-17(26)11-20(12-19)34-18-5-3-16(4-6-18)23-22-24(27)28-14-29-25(22)31(30-23)8-9-32/h1-5,8-11,16-19,24H,6-7,12-15H2,(H2,32,33,34);4,7-15,17,20H,2-3,5-6,16H2,1H3,(H2,30,31,32);4-13,15-16H,14H2,1-3H3,(H2,28,29,30);2-7,10-12,14,32H,8-9,13H2,1H3,(H2,27,28,29)
• InChIKey: RHHILGVLPBQVMS-UHFFFAOYSA-N
• XLogP: 22.64
• TPSA: 382.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1972.22
LogP ≤ 5	22.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(2-phenylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(2-phenylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 160625916) is 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(2-phenylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(2-phenylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(2-phenylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)n1nc(-c2ccc(Oc3cc(F)cc(OCc4cccn4C)c3)cc2)c2c(N)ncnc21.Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3)c2)s1.Cn1cccc1COc1cc(F)cc(Oc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2)c1.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(CCc4ccccc4)c3)cc1)nn2C1CCOCC1.

What is the InChIKey of 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(2-phenylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is RHHILGVLPBQVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2.C28H27FN6O2.C26H25FN6O2.C25H22FN5O3S/c31-23-16-21(7-6-20-4-2-1-3-5-20)17-26(18-23)38-25-10-8-22(9-11-25)28-27-29(32)33-19-34-30(27)36(35-28)24-12-14-37-15-13-24;1-34-12-4-7-21(34)16-36-23-13-19(29)14-24(15-23)37-22-10-8-18(9-11-22)26-25-27(30)31-17-32-28(25)35(33-26)20-5-2-3-6-20;1-16(2)33-26-23(25(28)29-15-30-26)24(31-33)17-6-8-20(9-7-17)35-22-12-18(27)11-21(13-22)34-14-19-5-4-10-32(19)3;1-15-2-7-21(35-15)13-33-19-10-17(26)11-20(12-19)34-18-5-3-16(4-6-18)23-22-24(27)28-14-29-25(22)31(30-23)8-9-32/h1-5,8-11,16-19,24H,6-7,12-15H2,(H2,32,33,34);4,7-15,17,20H,2-3,5-6,16H2,1H3,(H2,30,31,32);4-13,15-16H,14H2,1-3H3,(H2,28,29,30);2-7,10-12,14,32H,8-9,13H2,1H3,(H2,27,28,29).

What are the key properties of 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(2-phenylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(2-phenylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1972.22 g/mol, XLogP of 22.64, 29 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-(2-phenylethyl)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 160625916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).