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

C29H28N6 — CID 3011475

IUPAC4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCc1ccccc1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C29H28N6/c1-22-10-8-9-15-25(22)27(23-11-4-2-5-12-23)33-16-18-34(19-17-33)28-26-20-32-35(29(26)31-21-30-28)24-13-6-3-7-14-24/h2-15,20-21,27H,16-19H2,1H3
InChIKeyNQRYZWXYAFHRHX-UHFFFAOYSA-N
MW460.59 g/mol
LogP5.04
Rot. Bonds5

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

4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 3011475) has the molecular formula C29H28N6 and a molecular weight of 460.59 g/mol. Its IUPAC name is 4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID3011475
Molecular FormulaC29H28N6
Molecular Weight460.59 g/mol
Exact Mass460.24
IUPAC Name4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCc1ccccc1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C29H28N6/c1-22-10-8-9-15-25(22)27(23-11-4-2-5-12-23)33-16-18-34(19-17-33)28-26-20-32-35(29(26)31-21-30-28)24-13-6-3-7-14-24/h2-15,20-21,27H,16-19H2,1H3
InChIKeyNQRYZWXYAFHRHX-UHFFFAOYSA-N
XLogP5.04
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 3011475) is 4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is Cc1ccccc1C(c1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.
What is the InChIKey of 4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is NQRYZWXYAFHRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6/c1-22-10-8-9-15-25(22)27(23-11-4-2-5-12-23)33-16-18-34(19-17-33)28-26-20-32-35(29(26)31-21-30-28)24-13-6-3-7-14-24/h2-15,20-21,27H,16-19H2,1H3.
What are the key properties of 4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 460.59 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 3011475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).