1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

C29H25F3N6 — CID 3011471

IUPAC1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESFC(F)(F)c1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C29H25F3N6/c30-29(31,32)23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)36-15-17-37(18-16-36)27-25-19-35-38(28(25)34-20-33-27)24-9-5-2-6-10-24/h1-14,19-20,26H,15-18H2
InChIKeyWTNIWSHLUDQHLC-UHFFFAOYSA-N
MW514.56 g/mol
LogP5.75
Rot. Bonds5

About 1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 3011471) has the molecular formula C29H25F3N6 and a molecular weight of 514.56 g/mol. Its IUPAC name is 1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID3011471
Molecular FormulaC29H25F3N6
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC Name1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESFC(F)(F)c1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C29H25F3N6/c30-29(31,32)23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)36-15-17-37(18-16-36)27-25-19-35-38(28(25)34-20-33-27)24-9-5-2-6-10-24/h1-14,19-20,26H,15-18H2
InChIKeyWTNIWSHLUDQHLC-UHFFFAOYSA-N
XLogP5.75
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (CID 3011471) is 1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is FC(F)(F)c1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1.
What is the InChIKey of 1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is WTNIWSHLUDQHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6/c30-29(31,32)23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)36-15-17-37(18-16-36)27-25-19-35-38(28(25)34-20-33-27)24-9-5-2-6-10-24/h1-14,19-20,26H,15-18H2.
What are the key properties of 1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 514.56 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 3011471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).