3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

C₈₄H₈₀N₂₀OS — CID 158730475

About 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 158730475) has the molecular formula C₈₄H₈₀N₂₀OS and a molecular weight of 1417.77 g/mol. Its IUPAC name is 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
• PubChem CID: 158730475
• Molecular Formula: C₈₄H₈₀N₂₀OS
• Molecular Weight: 1417.77 g/mol
• Exact Mass: 1416.65
• IUPAC Name: 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
• SMILES: Cc1ccsc1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.Cc1noc(C)c1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.c1ccc(C(c2ccc3cc[nH]c3c2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
• InChI: InChI=1S/C30H27N7.C27H27N7O.C27H26N6S/c1-3-7-23(8-4-1)28(24-12-11-22-13-14-31-27(22)19-24)35-15-17-36(18-16-35)29-26-20-34-37(30(26)33-21-32-29)25-9-5-2-6-10-25;1-19-24(20(2)35-31-19)25(21-9-5-3-6-10-21)32-13-15-33(16-14-32)26-23-17-30-34(27(23)29-18-28-26)22-11-7-4-8-12-22;1-20-12-17-34-25(20)24(21-8-4-2-5-9-21)31-13-15-32(16-14-31)26-23-18-30-33(27(23)29-19-28-26)22-10-6-3-7-11-22/h1-14,19-21,28,31H,15-18H2;3-12,17-18,25H,13-16H2,1-2H3;2-12,17-19,24H,13-16H2,1H3
• InChIKey: ILAOUEGLXCXIQX-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 192.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.77
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?

The IUPAC name of 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 158730475) is 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.

What is the SMILES notation for 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?

The canonical SMILES for 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is Cc1ccsc1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.Cc1noc(C)c1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.c1ccc(C(c2ccc3cc[nH]c3c2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1.

What is the InChIKey of 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?

The InChIKey is ILAOUEGLXCXIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7.C27H27N7O.C27H26N6S/c1-3-7-23(8-4-1)28(24-12-11-22-13-14-31-27(22)19-24)35-15-17-36(18-16-35)29-26-20-34-37(30(26)33-21-32-29)25-9-5-2-6-10-25;1-19-24(20(2)35-31-19)25(21-9-5-3-6-10-21)32-13-15-33(16-14-32)26-23-17-30-34(27(23)29-18-28-26)22-11-7-4-8-12-22;1-20-12-17-34-25(20)24(21-8-4-2-5-9-21)31-13-15-32(16-14-31)26-23-18-30-33(27(23)29-19-28-26)22-10-6-3-7-11-22/h1-14,19-21,28,31H,15-18H2;3-12,17-18,25H,13-16H2,1-2H3;2-12,17-19,24H,13-16H2,1H3.

What are the key properties of 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?

3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 1417.77 g/mol, XLogP of 14.64, 15 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[phenyl-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole;4-[4-[1H-indol-6-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine;4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 158730475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158730475 — identifiers, structure, computed properties (public domain)

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