6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

C27H22F2N6 — CID 1235469

IUPAC6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESFc1ccc(-c2nc(N3CCN(c4ccc(F)cc4)CC3)c3cnn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C27H22F2N6/c28-20-8-6-19(7-9-20)25-31-26(24-18-30-35(27(24)32-25)23-4-2-1-3-5-23)34-16-14-33(15-17-34)22-12-10-21(29)11-13-22/h1-13,18H,14-17H2
InChIKeyCVHPDNZSJSCSAK-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.09
Rot. Bonds4

About 6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine

6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 1235469) has the molecular formula C27H22F2N6 and a molecular weight of 468.51 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID1235469
Molecular FormulaC27H22F2N6
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Name6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESFc1ccc(-c2nc(N3CCN(c4ccc(F)cc4)CC3)c3cnn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C27H22F2N6/c28-20-8-6-19(7-9-20)25-31-26(24-18-30-35(27(24)32-25)23-4-2-1-3-5-23)34-16-14-33(15-17-34)22-12-10-21(29)11-13-22/h1-13,18H,14-17H2
InChIKeyCVHPDNZSJSCSAK-UHFFFAOYSA-N
XLogP5.09
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 1235469) is 6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is Fc1ccc(-c2nc(N3CCN(c4ccc(F)cc4)CC3)c3cnn(-c4ccccc4)c3n2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is CVHPDNZSJSCSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6/c28-20-8-6-19(7-9-20)25-31-26(24-18-30-35(27(24)32-25)23-4-2-1-3-5-23)34-16-14-33(15-17-34)22-12-10-21(29)11-13-22/h1-13,18H,14-17H2.
What are the key properties of 6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 468.51 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 1235469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).