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

C26H23ClN6S — CID 23523925

IUPAC4-[4-[(5-chlorothiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESClc1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)s1
InChIInChI=1S/C26H23ClN6S/c27-23-12-11-22(34-23)24(19-7-3-1-4-8-19)31-13-15-32(16-14-31)25-21-17-30-33(26(21)29-18-28-25)20-9-5-2-6-10-20/h1-12,17-18,24H,13-16H2
InChIKeyPSPQYOPFMZOIFG-UHFFFAOYSA-N
MW487.03 g/mol
LogP5.44
Rot. Bonds5

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

4-[4-[(5-chlorothiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 23523925) has the molecular formula C26H23ClN6S and a molecular weight of 487.03 g/mol. Its IUPAC name is 4-[4-[(5-chlorothiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(5-chlorothiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID23523925
Molecular FormulaC26H23ClN6S
Molecular Weight487.03 g/mol
Exact Mass486.14
IUPAC Name4-[4-[(5-chlorothiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESClc1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)s1
InChIInChI=1S/C26H23ClN6S/c27-23-12-11-22(34-23)24(19-7-3-1-4-8-19)31-13-15-32(16-14-31)25-21-17-30-33(26(21)29-18-28-25)20-9-5-2-6-10-20/h1-12,17-18,24H,13-16H2
InChIKeyPSPQYOPFMZOIFG-UHFFFAOYSA-N
XLogP5.44
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.03
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-Chlorophenyl)methyl]-4-[4-(2-methylphenyl)-1-piperazinyl]pyrazolo[3,4-d]pyrimidine
CID 1542103
4-[4-(Diphenylmethyl)piperazinyl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 1049534
4-[4-[(4-Chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[3,4-d]pyrimidine
CID 3011469
2-[Phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]thiazole
CID 3011483
4-[4-[(3-Methyl-2-thienyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011486
4-[4-[(3-Methyl-2-thienyl)-(o-tolyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011487
4-[4-[(2-Bromophenyl)-(3-methyl-2-thienyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011488
4-[4-[(3-Methyl-2-thienyl)-(2-pyridyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011489
Alk-5-IN-1
CID 24880914
4-(5-Chlorothiophen-2-yl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
CID 74767207
4-(4-Chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
CID 74767208
4-(2-Chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
CID 74767363

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chlorothiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-[(5-chlorothiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 23523925) is 4-[4-[(5-chlorothiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[(5-chlorothiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-[(5-chlorothiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is Clc1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)s1.
What is the InChIKey of 4-[4-[(5-chlorothiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is PSPQYOPFMZOIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6S/c27-23-12-11-22(34-23)24(19-7-3-1-4-8-19)31-13-15-32(16-14-31)25-21-17-30-33(26(21)29-18-28-25)20-9-5-2-6-10-20/h1-12,17-18,24H,13-16H2.
What are the key properties of 4-[4-[(5-chlorothiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine?
4-[4-[(5-chlorothiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 487.03 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chlorothiophen-2-yl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 23523925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).