1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile;1-cyclopentyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C114H104N22O9 — CID 159247419

About 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile;1-cyclopentyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile;1-cyclopentyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159247419) has the molecular formula C114H104N22O9 and a molecular weight of 1926.23 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile;1-cyclopentyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile;1-cyclopentyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 159247419
• Molecular Formula: C114H104N22O9
• Molecular Weight: 1926.23 g/mol
• Exact Mass: 1924.84
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile;1-cyclopentyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(COc5ccccc5C)c4)cc3)c3c(N)ncnc32)C1.Cc1ccccc1OCc1cccc(Oc2ccc(-c3nn(C)c4ncnc(N)c34)cc2)c1.Cc1ccccc1OCc1cccc(Oc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2)c1.Cn1nc(-c2ccc(Oc3cccc(OCc4ccccc4C#N)c3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C32H32N6O3.C30H29N5O2.C26H20N6O2.C26H23N5O2/c1-21-7-3-4-11-28(21)40-19-23-8-5-10-27(17-23)41-26-14-12-24(13-15-26)30-29-31(33)34-20-35-32(29)38(36-30)25-9-6-16-37(18-25)22(2)39;1-20-7-2-5-12-26(20)36-18-21-8-6-11-25(17-21)37-24-15-13-22(14-16-24)28-27-29(31)32-19-33-30(27)35(34-28)23-9-3-4-10-23;1-32-26-23(25(28)29-16-30-26)24(31-32)17-9-11-20(12-10-17)34-22-8-4-7-21(13-22)33-15-19-6-3-2-5-18(19)14-27;1-17-6-3-4-9-22(17)32-15-18-7-5-8-21(14-18)33-20-12-10-19(11-13-20)24-23-25(27)28-16-29-26(23)31(2)30-24/h3-5,7-8,10-15,17,20,25H,6,9,16,18-19H2,1-2H3,(H2,33,34,35);2,5-8,11-17,19,23H,3-4,9-10,18H2,1H3,(H2,31,32,33);2-13,16H,15H2,1H3,(H2,28,29,30);3-14,16H,15H2,1-2H3,(H2,27,28,29)/t25-;;;/m1.../s1
• InChIKey: KUVXSKLLIOKFIJ-HZKZUFNGSA-N
• XLogP: 22.96
• TPSA: 396.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1926.23
LogP ≤ 5	22.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile;1-cyclopentyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile;1-cyclopentyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 159247419) is 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile;1-cyclopentyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile;1-cyclopentyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile;1-cyclopentyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(COc5ccccc5C)c4)cc3)c3c(N)ncnc32)C1.Cc1ccccc1OCc1cccc(Oc2ccc(-c3nn(C)c4ncnc(N)c34)cc2)c1.Cc1ccccc1OCc1cccc(Oc2ccc(-c3nn(C4CCCC4)c4ncnc(N)c34)cc2)c1.Cn1nc(-c2ccc(Oc3cccc(OCc4ccccc4C#N)c3)cc2)c2c(N)ncnc21.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile;1-cyclopentyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is KUVXSKLLIOKFIJ-HZKZUFNGSA-N. The full InChI is InChI=1S/C32H32N6O3.C30H29N5O2.C26H20N6O2.C26H23N5O2/c1-21-7-3-4-11-28(21)40-19-23-8-5-10-27(17-23)41-26-14-12-24(13-15-26)30-29-31(33)34-20-35-32(29)38(36-30)25-9-6-16-37(18-25)22(2)39;1-20-7-2-5-12-26(20)36-18-21-8-6-11-25(17-21)37-24-15-13-22(14-16-24)28-27-29(31)32-19-33-30(27)35(34-28)23-9-3-4-10-23;1-32-26-23(25(28)29-16-30-26)24(31-32)17-9-11-20(12-10-17)34-22-8-4-7-21(13-22)33-15-19-6-3-2-5-18(19)14-27;1-17-6-3-4-9-22(17)32-15-18-7-5-8-21(14-18)33-20-12-10-19(11-13-20)24-23-25(27)28-16-29-26(23)31(2)30-24/h3-5,7-8,10-15,17,20,25H,6,9,16,18-19H2,1-2H3,(H2,33,34,35);2,5-8,11-17,19,23H,3-4,9-10,18H2,1H3,(H2,31,32,33);2-13,16H,15H2,1H3,(H2,28,29,30);3-14,16H,15H2,1-2H3,(H2,27,28,29)/t25-;;;/m1.../s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile;1-cyclopentyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile;1-cyclopentyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1926.23 g/mol, XLogP of 22.96, 26 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;2-[[3-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenoxy]methyl]benzonitrile;1-cyclopentyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159247419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).