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

C27H26N6S — CID 3011486

IUPAC4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCc1ccsc1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C27H26N6S/c1-20-12-17-34-25(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/h2-12,17-19,24H,13-16H2,1H3
InChIKeyXOPQNCIENZGJRI-UHFFFAOYSA-N
MW466.61 g/mol
LogP5.10
Rot. Bonds5

About 4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]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 3011486) has the molecular formula C27H26N6S and a molecular weight of 466.61 g/mol. Its IUPAC name is 4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID3011486
Molecular FormulaC27H26N6S
Molecular Weight466.61 g/mol
Exact Mass466.19
IUPAC Name4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCc1ccsc1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C27H26N6S/c1-20-12-17-34-25(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/h2-12,17-19,24H,13-16H2,1H3
InChIKeyXOPQNCIENZGJRI-UHFFFAOYSA-N
XLogP5.10
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 3011486) is 4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is Cc1ccsc1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.
What is the InChIKey of 4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is XOPQNCIENZGJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6S/c1-20-12-17-34-25(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/h2-12,17-19,24H,13-16H2,1H3.
What are the key properties of 4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]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 466.61 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methylthiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 3011486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).