N-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C28H25N5OS — CID 3228935

IUPACN-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCC(C)c1nc(SCC(=O)Nc2ccccc2-c2ccccc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C28H25N5OS/c1-19(2)26-31-27-23(17-29-33(27)21-13-7-4-8-14-21)28(32-26)35-18-25(34)30-24-16-10-9-15-22(24)20-11-5-3-6-12-20/h3-17,19H,18H2,1-2H3,(H,30,34)
InChIKeySZVUQFMTTVNRFE-UHFFFAOYSA-N
MW479.61 g/mol
LogP6.34
Rot. Bonds7

About N-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 3228935) has the molecular formula C28H25N5OS and a molecular weight of 479.61 g/mol. Its IUPAC name is N-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID3228935
Molecular FormulaC28H25N5OS
Molecular Weight479.61 g/mol
Exact Mass479.18
IUPAC NameN-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCC(C)c1nc(SCC(=O)Nc2ccccc2-c2ccccc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C28H25N5OS/c1-19(2)26-31-27-23(17-29-33(27)21-13-7-4-8-14-21)28(32-26)35-18-25(34)30-24-16-10-9-15-22(24)20-11-5-3-6-12-20/h3-17,19H,18H2,1-2H3,(H,30,34)
InChIKeySZVUQFMTTVNRFE-UHFFFAOYSA-N
XLogP6.34
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 3228935) is N-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is CC(C)c1nc(SCC(=O)Nc2ccccc2-c2ccccc2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of N-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is SZVUQFMTTVNRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5OS/c1-19(2)26-31-27-23(17-29-33(27)21-13-7-4-8-14-21)28(32-26)35-18-25(34)30-24-16-10-9-15-22(24)20-11-5-3-6-12-20/h3-17,19H,18H2,1-2H3,(H,30,34).
What are the key properties of N-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 479.61 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylphenyl)-2-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 3228935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).