2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]methoxy]benzonitrile;1-methyl-3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(oxan-4-yl)-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C115H105N21O11 — CID 158162429

About 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]methoxy]benzonitrile;1-methyl-3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(oxan-4-yl)-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]methoxy]benzonitrile;1-methyl-3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(oxan-4-yl)-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158162429) has the molecular formula C115H105N21O11 and a molecular weight of 1957.24 g/mol. Its IUPAC name is 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]methoxy]benzonitrile;1-methyl-3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(oxan-4-yl)-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]methoxy]benzonitrile;1-methyl-3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(oxan-4-yl)-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158162429
• Molecular Formula: C115H105N21O11
• Molecular Weight: 1957.24 g/mol
• Exact Mass: 1955.83
• IUPAC Name: 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]methoxy]benzonitrile;1-methyl-3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(oxan-4-yl)-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccccc1COc1cccc(Oc2ccc(-c3nn(C)c4ncnc(N)c34)cc2)c1.Cc1ccccc1COc1cccc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.N#Cc1ccccc1OCc1cccc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.Nc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4ccccc4)c3)cc1)nn2C1CCOCC1
• InChI: InChI=1S/C30H26N6O3.C30H29N5O3.C29H27N5O3.C26H23N5O2/c31-17-22-5-1-2-7-26(22)38-18-20-4-3-6-25(16-20)39-24-10-8-21(9-11-24)28-27-29(32)33-19-34-30(27)36(35-28)23-12-14-37-15-13-23;1-20-5-2-3-6-22(20)18-37-25-7-4-8-26(17-25)38-24-11-9-21(10-12-24)28-27-29(31)32-19-33-30(27)35(34-28)23-13-15-36-16-14-23;30-28-26-27(33-34(29(26)32-19-31-28)22-13-15-35-16-14-22)21-9-11-23(12-10-21)37-25-8-4-7-24(17-25)36-18-20-5-2-1-3-6-20;1-17-6-3-4-7-19(17)15-32-21-8-5-9-22(14-21)33-20-12-10-18(11-13-20)24-23-25(27)28-16-29-26(23)31(2)30-24/h1-11,16,19,23H,12-15,18H2,(H2,32,33,34);2-12,17,19,23H,13-16,18H2,1H3,(H2,31,32,33);1-12,17,19,22H,13-16,18H2,(H2,30,31,32);3-14,16H,15H2,1-2H3,(H2,27,28,29)
• InChIKey: FWKYOGTVLLFLNU-UHFFFAOYSA-N
• XLogP: 22.87
• TPSA: 403.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1957.24
LogP ≤ 5	22.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]methoxy]benzonitrile;1-methyl-3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(oxan-4-yl)-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]methoxy]benzonitrile;1-methyl-3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(oxan-4-yl)-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 158162429) is 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]methoxy]benzonitrile;1-methyl-3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(oxan-4-yl)-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]methoxy]benzonitrile;1-methyl-3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(oxan-4-yl)-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]methoxy]benzonitrile;1-methyl-3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(oxan-4-yl)-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccccc1COc1cccc(Oc2ccc(-c3nn(C)c4ncnc(N)c34)cc2)c1.Cc1ccccc1COc1cccc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.N#Cc1ccccc1OCc1cccc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.Nc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4ccccc4)c3)cc1)nn2C1CCOCC1.

What is the InChIKey of 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]methoxy]benzonitrile;1-methyl-3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(oxan-4-yl)-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is FWKYOGTVLLFLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3.C30H29N5O3.C29H27N5O3.C26H23N5O2/c31-17-22-5-1-2-7-26(22)38-18-20-4-3-6-25(16-20)39-24-10-8-21(9-11-24)28-27-29(32)33-19-34-30(27)36(35-28)23-12-14-37-15-13-23;1-20-5-2-3-6-22(20)18-37-25-7-4-8-26(17-25)38-24-11-9-21(10-12-24)28-27-29(31)32-19-33-30(27)35(34-28)23-13-15-36-16-14-23;30-28-26-27(33-34(29(26)32-19-31-28)22-13-15-35-16-14-22)21-9-11-23(12-10-21)37-25-8-4-7-24(17-25)36-18-20-5-2-1-3-6-20;1-17-6-3-4-7-19(17)15-32-21-8-5-9-22(14-21)33-20-12-10-18(11-13-20)24-23-25(27)28-16-29-26(23)31(2)30-24/h1-11,16,19,23H,12-15,18H2,(H2,32,33,34);2-12,17,19,23H,13-16,18H2,1H3,(H2,31,32,33);1-12,17,19,22H,13-16,18H2,(H2,30,31,32);3-14,16H,15H2,1-2H3,(H2,27,28,29).

What are the key properties of 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]methoxy]benzonitrile;1-methyl-3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(oxan-4-yl)-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]methoxy]benzonitrile;1-methyl-3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(oxan-4-yl)-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1957.24 g/mol, XLogP of 22.87, 27 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[4-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]phenyl]methoxy]benzonitrile;1-methyl-3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(oxan-4-yl)-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158162429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).