4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

C28H28N6S — CID 3011487

IUPAC4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCc1ccccc1C(c1sccc1C)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C28H28N6S/c1-20-8-6-7-11-23(20)25(26-21(2)12-17-35-26)32-13-15-33(16-14-32)27-24-18-31-34(28(24)30-19-29-27)22-9-4-3-5-10-22/h3-12,17-19,25H,13-16H2,1-2H3
InChIKeyWZOPZZHCALZOMQ-UHFFFAOYSA-N
MW480.64 g/mol
LogP5.41
Rot. Bonds5

About 4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 3011487) has the molecular formula C28H28N6S and a molecular weight of 480.64 g/mol. Its IUPAC name is 4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID3011487
Molecular FormulaC28H28N6S
Molecular Weight480.64 g/mol
Exact Mass480.21
IUPAC Name4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCc1ccccc1C(c1sccc1C)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C28H28N6S/c1-20-8-6-7-11-23(20)25(26-21(2)12-17-35-26)32-13-15-33(16-14-32)27-24-18-31-34(28(24)30-19-29-27)22-9-4-3-5-10-22/h3-12,17-19,25H,13-16H2,1-2H3
InChIKeyWZOPZZHCALZOMQ-UHFFFAOYSA-N
XLogP5.41
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 3011487) is 4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is Cc1ccccc1C(c1sccc1C)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.
What is the InChIKey of 4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is WZOPZZHCALZOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6S/c1-20-8-6-7-11-23(20)25(26-21(2)12-17-35-26)32-13-15-33(16-14-32)27-24-18-31-34(28(24)30-19-29-27)22-9-4-3-5-10-22/h3-12,17-19,25H,13-16H2,1-2H3.
What are the key properties of 4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 480.64 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylphenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 3011487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).