2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide

C20H23N5O2S — CID 51319824

IUPAC2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide
SMILESCC(Sc1ncnc2c1cnn2C)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H23N5O2S/c1-12(28-18-15-10-23-25(5)17(15)21-11-22-18)16(26)13-6-8-14(9-7-13)24-19(27)20(2,3)4/h6-12H,1-5H3,(H,24,27)
InChIKeyGCXICVALXWXASK-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.71
Rot. Bonds5

About 2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide

2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide (PubChem CID 51319824) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide
PubChem CID51319824
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide
SMILESCC(Sc1ncnc2c1cnn2C)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H23N5O2S/c1-12(28-18-15-10-23-25(5)17(15)21-11-22-18)16(26)13-6-8-14(9-7-13)24-19(27)20(2,3)4/h6-12H,1-5H3,(H,24,27)
InChIKeyGCXICVALXWXASK-UHFFFAOYSA-N
XLogP3.71
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 51319792
1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 51319758
N-(4-chlorophenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51319780
2,2-dimethyl-N-[4-(2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropanoyl)phenyl]propanamide
CID 46666372
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 51319899
N-(4-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide
CID 51319733
2,2-dimethyl-N-[4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]propanamide
CID 46805667
N,N-diethyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 47145992
2,2-dimethyl-N-[4-(2-quinolin-4-ylsulfanylpropanoyl)phenyl]propanamide
CID 56583692
2,2-dimethyl-N-[4-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]propanoyl]phenyl]propanamide
CID 55578497
methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
CID 46694746
N-(4-fluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 18078079

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide (CID 51319824) is 2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide is CC(Sc1ncnc2c1cnn2C)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide?
The InChIKey is GCXICVALXWXASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-12(28-18-15-10-23-25(5)17(15)21-11-22-18)16(26)13-6-8-14(9-7-13)24-19(27)20(2,3)4/h6-12H,1-5H3,(H,24,27).
What are the key properties of 2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide?
2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide has a molecular weight of 397.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]phenyl]propanamide is sourced from PubChem (CID 51319824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).