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

C27H25BrN6S — CID 3011488

IUPAC4-[4-[(2-bromophenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCc1ccsc1C(c1ccccc1Br)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C27H25BrN6S/c1-19-11-16-35-25(19)24(21-9-5-6-10-23(21)28)32-12-14-33(15-13-32)26-22-17-31-34(27(22)30-18-29-26)20-7-3-2-4-8-20/h2-11,16-18,24H,12-15H2,1H3
InChIKeyRBAOEFGCRCKOOF-UHFFFAOYSA-N
MW545.51 g/mol
LogP5.86
Rot. Bonds5

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

4-[4-[(2-bromophenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 3011488) has the molecular formula C27H25BrN6S and a molecular weight of 545.51 g/mol. Its IUPAC name is 4-[4-[(2-bromophenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(2-bromophenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID3011488
Molecular FormulaC27H25BrN6S
Molecular Weight545.51 g/mol
Exact Mass544.10
IUPAC Name4-[4-[(2-bromophenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCc1ccsc1C(c1ccccc1Br)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C27H25BrN6S/c1-19-11-16-35-25(19)24(21-9-5-6-10-23(21)28)32-12-14-33(15-13-32)26-22-17-31-34(27(22)30-18-29-26)20-7-3-2-4-8-20/h2-11,16-18,24H,12-15H2,1H3
InChIKeyRBAOEFGCRCKOOF-UHFFFAOYSA-N
XLogP5.86
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.51
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-bromophenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-[(2-bromophenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 3011488) is 4-[4-[(2-bromophenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[(2-bromophenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-[(2-bromophenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is Cc1ccsc1C(c1ccccc1Br)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.
What is the InChIKey of 4-[4-[(2-bromophenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is RBAOEFGCRCKOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN6S/c1-19-11-16-35-25(19)24(21-9-5-6-10-23(21)28)32-12-14-33(15-13-32)26-22-17-31-34(27(22)30-18-29-26)20-7-3-2-4-8-20/h2-11,16-18,24H,12-15H2,1H3.
What are the key properties of 4-[4-[(2-bromophenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
4-[4-[(2-bromophenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 545.51 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-bromophenyl)-(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 3011488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).