4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

C28H25BrN6 — CID 3011470

IUPAC4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESBrc1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C28H25BrN6/c29-23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)33-15-17-34(18-16-33)27-25-19-32-35(28(25)31-20-30-27)24-9-5-2-6-10-24/h1-14,19-20,26H,15-18H2
InChIKeyCWDQEZGQGKIJBU-UHFFFAOYSA-N
MW525.45 g/mol
LogP5.49
Rot. Bonds5

About 4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 3011470) has the molecular formula C28H25BrN6 and a molecular weight of 525.45 g/mol. Its IUPAC name is 4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID3011470
Molecular FormulaC28H25BrN6
Molecular Weight525.45 g/mol
Exact Mass524.13
IUPAC Name4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESBrc1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C28H25BrN6/c29-23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)33-15-17-34(18-16-33)27-25-19-32-35(28(25)31-20-30-27)24-9-5-2-6-10-24/h1-14,19-20,26H,15-18H2
InChIKeyCWDQEZGQGKIJBU-UHFFFAOYSA-N
XLogP5.49
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 3011470) is 4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is Brc1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is CWDQEZGQGKIJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN6/c29-23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)33-15-17-34(18-16-33)27-25-19-32-35(28(25)31-20-30-27)24-9-5-2-6-10-24/h1-14,19-20,26H,15-18H2.
What are the key properties of 4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 525.45 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 3011470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).