2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

C25H22FN7OS — CID 654499

IUPAC2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CSc1nc(-c2ccccc2F)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C25H22FN7OS/c1-15-22(16(2)32(3)31-15)28-21(34)14-35-25-19-13-27-33(17-9-5-4-6-10-17)24(19)29-23(30-25)18-11-7-8-12-20(18)26/h4-13H,14H2,1-3H3,(H,28,34)
InChIKeyXFTZNCHKSNCWNK-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.70
Rot. Bonds6

About 2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 654499) has the molecular formula C25H22FN7OS and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID654499
Molecular FormulaC25H22FN7OS
Molecular Weight487.56 g/mol
Exact Mass487.16
IUPAC Name2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CSc1nc(-c2ccccc2F)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C25H22FN7OS/c1-15-22(16(2)32(3)31-15)28-21(34)14-35-25-19-13-27-33(17-9-5-4-6-10-17)24(19)29-23(30-25)18-11-7-8-12-20(18)26/h4-13H,14H2,1-3H3,(H,28,34)
InChIKeyXFTZNCHKSNCWNK-UHFFFAOYSA-N
XLogP4.70
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 654499) is 2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1NC(=O)CSc1nc(-c2ccccc2F)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is XFTZNCHKSNCWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7OS/c1-15-22(16(2)32(3)31-15)28-21(34)14-35-25-19-13-27-33(17-9-5-4-6-10-17)24(19)29-23(30-25)18-11-7-8-12-20(18)26/h4-13H,14H2,1-3H3,(H,28,34).
What are the key properties of 2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 487.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-fluorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 654499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).