N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide

C21H19N5OS — CID 3168223

IUPACN-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCC(Sc1ncnc2c1cnn2-c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H19N5OS/c1-15(20(27)22-12-16-8-4-2-5-9-16)28-21-18-13-25-26(19(18)23-14-24-21)17-10-6-3-7-11-17/h2-11,13-15H,12H2,1H3,(H,22,27)
InChIKeyKLFQXVFXBIUNTH-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.61
Rot. Bonds6

About N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide

N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide (PubChem CID 3168223) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
PubChem CID3168223
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC NameN-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCC(Sc1ncnc2c1cnn2-c1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H19N5OS/c1-15(20(27)22-12-16-8-4-2-5-9-16)28-21-18-13-25-26(19(18)23-14-24-21)17-10-6-3-7-11-17/h2-11,13-15H,12H2,1H3,(H,22,27)
InChIKeyKLFQXVFXBIUNTH-UHFFFAOYSA-N
XLogP3.61
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18199092
(2R)-N-carbamoyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 2639659
N-(4-fluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18078079
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-methylpropyl)propanamide
CID 24601298
N-(3,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 16507562
(2R)-N-(3-acetylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 7300369
N-[(4-fluorophenyl)methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653470
N-[[4-(dimethylamino)phenyl]methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 99154660
N-[(2,4-dimethylphenyl)carbamoyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 24651011
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 9291521
methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate
CID 7199695
N-[(1R)-1-phenylethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653457

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide (CID 3168223) is N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide is CC(Sc1ncnc2c1cnn2-c1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is KLFQXVFXBIUNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-15(20(27)22-12-16-8-4-2-5-9-16)28-21-18-13-25-26(19(18)23-14-24-21)17-10-6-3-7-11-17/h2-11,13-15H,12H2,1H3,(H,22,27).
What are the key properties of N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 389.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 3168223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).