2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide

C21H18ClN5OS — CID 1445402

IUPAC2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)NCCc1ccccc1
InChIInChI=1S/C21H18ClN5OS/c22-17-8-4-5-9-18(17)27-20-16(12-26-27)21(25-14-24-20)29-13-19(28)23-11-10-15-6-2-1-3-7-15/h1-9,12,14H,10-11,13H2,(H,23,28)
InChIKeyUCEWITWIKVUYRV-UHFFFAOYSA-N
MW423.93 g/mol
LogP3.92
Rot. Bonds7

About 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide

2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 1445402) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID1445402
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC Name2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)NCCc1ccccc1
InChIInChI=1S/C21H18ClN5OS/c22-17-8-4-5-9-18(17)27-20-16(12-26-27)21(25-14-24-20)29-13-19(28)23-11-10-15-6-2-1-3-7-15/h1-9,12,14H,10-11,13H2,(H,23,28)
InChIKeyUCEWITWIKVUYRV-UHFFFAOYSA-N
XLogP3.92
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide (CID 1445402) is 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide is O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)NCCc1ccccc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is UCEWITWIKVUYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c22-17-8-4-5-9-18(17)27-20-16(12-26-27)21(25-14-24-20)29-13-19(28)23-11-10-15-6-2-1-3-7-15/h1-9,12,14H,10-11,13H2,(H,23,28).
What are the key properties of 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide?
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 423.93 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 1445402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).