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

C28H25ClN6 — CID 4082420

IUPAC4-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESClc1ccccc1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C28H25ClN6/c29-25-14-8-7-13-23(25)26(21-9-3-1-4-10-21)33-15-17-34(18-16-33)27-24-19-32-35(28(24)31-20-30-27)22-11-5-2-6-12-22/h1-14,19-20,26H,15-18H2
InChIKeyKYPSJWDVTHREPF-UHFFFAOYSA-N
MW481.00 g/mol
LogP5.38
Rot. Bonds5

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

4-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 4082420) has the molecular formula C28H25ClN6 and a molecular weight of 481.00 g/mol. Its IUPAC name is 4-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID4082420
Molecular FormulaC28H25ClN6
Molecular Weight481.00 g/mol
Exact Mass480.18
IUPAC Name4-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESClc1ccccc1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C28H25ClN6/c29-25-14-8-7-13-23(25)26(21-9-3-1-4-10-21)33-15-17-34(18-16-33)27-24-19-32-35(28(24)31-20-30-27)22-11-5-2-6-12-22/h1-14,19-20,26H,15-18H2
InChIKeyKYPSJWDVTHREPF-UHFFFAOYSA-N
XLogP5.38
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 4082420) is 4-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is Clc1ccccc1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.
What is the InChIKey of 4-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is KYPSJWDVTHREPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6/c29-25-14-8-7-13-23(25)26(21-9-3-1-4-10-21)33-15-17-34(18-16-33)27-24-19-32-35(28(24)31-20-30-27)22-11-5-2-6-12-22/h1-14,19-20,26H,15-18H2.
What are the key properties of 4-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
4-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 481.00 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 4082420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).