1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

C23H23ClN6 — CID 3466540

IUPAC1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccc(Cl)cc3)CC2C)c1
InChIInChI=1S/C23H23ClN6/c1-16-4-3-5-20(12-16)29-11-10-28(14-17(29)2)22-21-13-27-30(23(21)26-15-25-22)19-8-6-18(24)7-9-19/h3-9,12-13,15,17H,10-11,14H2,1-2H3
InChIKeyPEXQKKUVNKCJOL-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.49
Rot. Bonds3

About 1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 3466540) has the molecular formula C23H23ClN6 and a molecular weight of 418.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID3466540
Molecular FormulaC23H23ClN6
Molecular Weight418.93 g/mol
Exact Mass418.17
IUPAC Name1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccc(Cl)cc3)CC2C)c1
InChIInChI=1S/C23H23ClN6/c1-16-4-3-5-20(12-16)29-11-10-28(14-17(29)2)22-21-13-27-30(23(21)26-15-25-22)19-8-6-18(24)7-9-19/h3-9,12-13,15,17H,10-11,14H2,1-2H3
InChIKeyPEXQKKUVNKCJOL-UHFFFAOYSA-N
XLogP4.49
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (CID 3466540) is 1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is Cc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccc(Cl)cc3)CC2C)c1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is PEXQKKUVNKCJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6/c1-16-4-3-5-20(12-16)29-11-10-28(14-17(29)2)22-21-13-27-30(23(21)26-15-25-22)19-8-6-18(24)7-9-19/h3-9,12-13,15,17H,10-11,14H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 418.93 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 3466540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).