1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[4-(4-phenoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone

C94H75N19O6 — CID 159022454

About 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[4-(4-phenoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone

1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[4-(4-phenoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone (PubChem CID 159022454) has the molecular formula C94H75N19O6 and a molecular weight of 1566.76 g/mol. Its IUPAC name is 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[4-(4-phenoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[4-(4-phenoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone
• PubChem CID: 159022454
• Molecular Formula: C94H75N19O6
• Molecular Weight: 1566.76 g/mol
• Exact Mass: 1565.61
• IUPAC Name: 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[4-(4-phenoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone
• SMILES: CC(=O)c1cccc(-c2[nH]nc3ncnc(Nc4ccc(Oc5ccccc5)cc4)c23)c1.COc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]ccc12.COc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(-c3cccc(C(C)=O)c3)c12.COc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(-c3ccccc3)c12
• InChI: InChI=1S/C26H21N5O2.C25H19N5O2.C24H19N5O.C19H16N4O/c1-16(32)18-9-6-10-20(13-18)24-23-25(27-15-28-26(23)31-30-24)29-21-14-19(11-12-22(21)33-2)17-7-4-3-5-8-17;1-16(31)17-6-5-7-18(14-17)23-22-24(26-15-27-25(22)30-29-23)28-19-10-12-21(13-11-19)32-20-8-3-2-4-9-20;1-30-20-13-12-18(16-8-4-2-5-9-16)14-19(20)27-23-21-22(17-10-6-3-7-11-17)28-29-24(21)26-15-25-23;1-24-17-8-7-14(13-5-3-2-4-6-13)11-16(17)23-19-15-9-10-20-18(15)21-12-22-19/h3-15H,1-2H3,(H2,27,28,29,30,31);2-15H,1H3,(H2,26,27,28,29,30);2-15H,1H3,(H2,25,26,27,28,29);2-12H,1H3,(H2,20,21,22,23)
• InChIKey: JTWHMYZGVBPINH-UHFFFAOYSA-N
• XLogP: 21.22
• TPSA: 324.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1566.76
LogP ≤ 5	21.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[4-(4-phenoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone?

The IUPAC name of 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[4-(4-phenoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone (CID 159022454) is 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[4-(4-phenoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone.

What is the SMILES notation for 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[4-(4-phenoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone?

The canonical SMILES for 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[4-(4-phenoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone is CC(=O)c1cccc(-c2[nH]nc3ncnc(Nc4ccc(Oc5ccccc5)cc4)c23)c1.COc1ccc(-c2ccccc2)cc1Nc1ncnc2[nH]ccc12.COc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(-c3cccc(C(C)=O)c3)c12.COc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(-c3ccccc3)c12.

What is the InChIKey of 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[4-(4-phenoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone?

The InChIKey is JTWHMYZGVBPINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2.C25H19N5O2.C24H19N5O.C19H16N4O/c1-16(32)18-9-6-10-20(13-18)24-23-25(27-15-28-26(23)31-30-24)29-21-14-19(11-12-22(21)33-2)17-7-4-3-5-8-17;1-16(31)17-6-5-7-18(14-17)23-22-24(26-15-27-25(22)30-29-23)28-19-10-12-21(13-11-19)32-20-8-3-2-4-9-20;1-30-20-13-12-18(16-8-4-2-5-9-16)14-19(20)27-23-21-22(17-10-6-3-7-11-17)28-29-24(21)26-15-25-23;1-24-17-8-7-14(13-5-3-2-4-6-13)11-16(17)23-19-15-9-10-20-18(15)21-12-22-19/h3-15H,1-2H3,(H2,27,28,29,30,31);2-15H,1H3,(H2,26,27,28,29,30);2-15H,1H3,(H2,25,26,27,28,29);2-12H,1H3,(H2,20,21,22,23).

What are the key properties of 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[4-(4-phenoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone?

1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[4-(4-phenoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone has a molecular weight of 1566.76 g/mol, XLogP of 21.22, 21 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxy-5-phenylphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[4-(4-phenoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone is sourced from PubChem (CID 159022454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).