3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C120H115F4N23O11S — CID 158655763

About 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158655763) has the molecular formula C120H115F4N23O11S and a molecular weight of 2165.46 g/mol. Its IUPAC name is 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158655763
• Molecular Formula: C120H115F4N23O11S
• Molecular Weight: 2165.46 g/mol
• Exact Mass: 2163.89
• IUPAC Name: 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)C)c5ncnc(N)c45)cc3)c2)s1.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccn4C4CCCC4)c3)cc1)nn2C1CCOCC1.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccn4Cc4ccccc4)c3)cc1)nn2C1CCOCC1.[2H]C([2H])(Oc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1)c1cccn1C
• InChI: InChI=1S/C34H31FN6O3.C32H33FN6O3.C28H27FN6O3.C26H24FN5O2S/c35-25-17-29(43-21-27-7-4-14-40(27)20-23-5-2-1-3-6-23)19-30(18-25)44-28-10-8-24(9-11-28)32-31-33(36)37-22-38-34(31)41(39-32)26-12-15-42-16-13-26;33-22-16-27(41-19-25-6-3-13-38(25)23-4-1-2-5-23)18-28(17-22)42-26-9-7-21(8-10-26)30-29-31(34)35-20-36-32(29)39(37-30)24-11-14-40-15-12-24;1-34-10-2-3-21(34)16-37-23-13-19(29)14-24(15-23)38-22-6-4-18(5-7-22)26-25-27(30)31-17-32-28(25)35(33-26)20-8-11-36-12-9-20;1-15(2)32-26-23(25(28)29-14-30-26)24(31-32)17-5-7-19(8-6-17)34-21-11-18(27)10-20(12-21)33-13-22-9-4-16(3)35-22/h1-11,14,17-19,22,26H,12-13,15-16,20-21H2,(H2,36,37,38);3,6-10,13,16-18,20,23-24H,1-2,4-5,11-12,14-15,19H2,(H2,34,35,36);2-7,10,13-15,17,20H,8-9,11-12,16H2,1H3,(H2,30,31,32);4-12,14-15H,13H2,1-3H3,(H2,28,29,30)/i;;16D2
• InChIKey: ICCQMSGVZKUHRB-KQXLVQCNSA-N
• XLogP: 25.45
• TPSA: 394.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 31
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2165.46
LogP ≤ 5	25.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 158655763) is 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(C(C)C)c5ncnc(N)c45)cc3)c2)s1.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccn4C4CCCC4)c3)cc1)nn2C1CCOCC1.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cccn4Cc4ccccc4)c3)cc1)nn2C1CCOCC1.[2H]C([2H])(Oc1cc(F)cc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1)c1cccn1C.

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

The InChIKey is ICCQMSGVZKUHRB-KQXLVQCNSA-N. The full InChI is InChI=1S/C34H31FN6O3.C32H33FN6O3.C28H27FN6O3.C26H24FN5O2S/c35-25-17-29(43-21-27-7-4-14-40(27)20-23-5-2-1-3-6-23)19-30(18-25)44-28-10-8-24(9-11-28)32-31-33(36)37-22-38-34(31)41(39-32)26-12-15-42-16-13-26;33-22-16-27(41-19-25-6-3-13-38(25)23-4-1-2-5-23)18-28(17-22)42-26-9-7-21(8-10-26)30-29-31(34)35-20-36-32(29)39(37-30)24-11-14-40-15-12-24;1-34-10-2-3-21(34)16-37-23-13-19(29)14-24(15-23)38-22-6-4-18(5-7-22)26-25-27(30)31-17-32-28(25)35(33-26)20-8-11-36-12-9-20;1-15(2)32-26-23(25(28)29-14-30-26)24(31-32)17-5-7-19(8-6-17)34-21-11-18(27)10-20(12-21)33-13-22-9-4-16(3)35-22/h1-11,14,17-19,22,26H,12-13,15-16,20-21H2,(H2,36,37,38);3,6-10,13,16-18,20,23-24H,1-2,4-5,11-12,14-15,19H2,(H2,34,35,36);2-7,10,13-15,17,20H,8-9,11-12,16H2,1H3,(H2,30,31,32);4-12,14-15H,13H2,1-3H3,(H2,28,29,30)/i;;16D2;.

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

3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2165.46 g/mol, XLogP of 25.45, 31 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[(1-benzylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(1-cyclopentylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[dideuterio-(1-methylpyrrol-2-yl)methoxy]-5-fluorophenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158655763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).