1-[3-[4-(2-methoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[4-(3-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;3-phenyl-N-(3-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C86H68N20O4 — CID 157246936

About 1-[3-[4-(2-methoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[4-(3-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;3-phenyl-N-(3-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

1-[3-[4-(2-methoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[4-(3-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;3-phenyl-N-(3-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 157246936) has the molecular formula C86H68N20O4 and a molecular weight of 1445.63 g/mol. Its IUPAC name is 1-[3-[4-(2-methoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[4-(3-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;3-phenyl-N-(3-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[3-[4-(2-methoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[4-(3-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;3-phenyl-N-(3-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 157246936
• Molecular Formula: C86H68N20O4
• Molecular Weight: 1445.63 g/mol
• Exact Mass: 1444.57
• IUPAC Name: 1-[3-[4-(2-methoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[4-(3-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;3-phenyl-N-(3-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(=O)c1cccc(-c2[nH]nc3ncnc(Nc4cccc(-c5ccccc5)c4)c23)c1.COc1ccccc1Nc1ncnc2n[nH]c(-c3cccc(C(C)=O)c3)c12.COc1ccccc1Nc1ncnc2n[nH]c(-c3ccccc3)c12.c1ccc(-c2cccc(Nc3ncnc4n[nH]c(-c5ccccc5)c34)c2)cc1
• InChI: InChI=1S/C25H19N5O.C23H17N5.C20H17N5O2.C18H15N5O/c1-16(31)18-9-5-11-20(13-18)23-22-24(26-15-27-25(22)30-29-23)28-21-12-6-10-19(14-21)17-7-3-2-4-8-17;1-3-8-16(9-4-1)18-12-7-13-19(14-18)26-22-20-21(17-10-5-2-6-11-17)27-28-23(20)25-15-24-22;1-12(26)13-6-5-7-14(10-13)18-17-19(21-11-22-20(17)25-24-18)23-15-8-3-4-9-16(15)27-2;1-24-14-10-6-5-9-13(14)21-17-15-16(12-7-3-2-4-8-12)22-23-18(15)20-11-19-17/h2-15H,1H3,(H2,26,27,28,29,30);1-15H,(H2,24,25,26,27,28);3-11H,1-2H3,(H2,21,22,23,24,25);2-11H,1H3,(H2,19,20,21,22,23)
• InChIKey: AVWUHIYGQKSGTI-UHFFFAOYSA-N
• XLogP: 18.81
• TPSA: 318.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1445.63
LogP ≤ 5	18.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-(2-methoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[4-(3-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;3-phenyl-N-(3-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 157246936) is 1-[3-[4-(2-methoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[4-(3-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;3-phenyl-N-(3-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 1-[3-[4-(2-methoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[4-(3-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;3-phenyl-N-(3-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)c1cccc(-c2[nH]nc3ncnc(Nc4cccc(-c5ccccc5)c4)c23)c1.COc1ccccc1Nc1ncnc2n[nH]c(-c3cccc(C(C)=O)c3)c12.COc1ccccc1Nc1ncnc2n[nH]c(-c3ccccc3)c12.c1ccc(-c2cccc(Nc3ncnc4n[nH]c(-c5ccccc5)c34)c2)cc1.

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

The InChIKey is AVWUHIYGQKSGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O.C23H17N5.C20H17N5O2.C18H15N5O/c1-16(31)18-9-5-11-20(13-18)23-22-24(26-15-27-25(22)30-29-23)28-21-12-6-10-19(14-21)17-7-3-2-4-8-17;1-3-8-16(9-4-1)18-12-7-13-19(14-18)26-22-20-21(17-10-5-2-6-11-17)27-28-23(20)25-15-24-22;1-12(26)13-6-5-7-14(10-13)18-17-19(21-11-22-20(17)25-24-18)23-15-8-3-4-9-16(15)27-2;1-24-14-10-6-5-9-13(14)21-17-15-16(12-7-3-2-4-8-12)22-23-18(15)20-11-19-17/h2-15H,1H3,(H2,26,27,28,29,30);1-15H,(H2,24,25,26,27,28);3-11H,1-2H3,(H2,21,22,23,24,25);2-11H,1H3,(H2,19,20,21,22,23).

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

1-[3-[4-(2-methoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[4-(3-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;3-phenyl-N-(3-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1445.63 g/mol, XLogP of 18.81, 18 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(2-methoxyanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;N-(2-methoxyphenyl)-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-[4-(3-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone;3-phenyl-N-(3-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 157246936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).