3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide

C26H22N6O2S — CID 135979038

IUPAC3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
SMILESO=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C26H22N6O2S/c33-24(29-19-8-10-21(11-9-19)35-17-18-5-4-14-27-15-18)13-12-23-30-25-22(26(34)31-23)16-28-32(25)20-6-2-1-3-7-20/h1-11,14-16H,12-13,17H2,(H,29,33)(H,30,31,34)
InChIKeyYXYLUXAWPYWDIT-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.37
Rot. Bonds8

About 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide

3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide (PubChem CID 135979038) has the molecular formula C26H22N6O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
PubChem CID135979038
Molecular FormulaC26H22N6O2S
Molecular Weight482.57 g/mol
Exact Mass482.15
IUPAC Name3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
SMILESO=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C26H22N6O2S/c33-24(29-19-8-10-21(11-9-19)35-17-18-5-4-14-27-15-18)13-12-23-30-25-22(26(34)31-23)16-28-32(25)20-6-2-1-3-7-20/h1-11,14-16H,12-13,17H2,(H,29,33)(H,30,31,34)
InChIKeyYXYLUXAWPYWDIT-UHFFFAOYSA-N
XLogP4.37
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-phenylpropanamide
CID 135677117
3-phenyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 36542434
N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135616528
N-[2-(dimethylamino)-2-oxoethyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135733150
N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 135623477
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[(2S)-2-phenylbutyl]propanamide
CID 135733152
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 135881413
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 135623473
N-[3-(dimethylamino)propyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 154799502
N-[[1-(dimethylamino)cyclopropyl]methyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 167987283
4-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 63309430
N-[1-[1-(hydroxymethyl)cyclopropyl]ethyl]-3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 167798230

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
The IUPAC name of 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide (CID 135979038) is 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide.
What is the SMILES notation for 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
The canonical SMILES for 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide is O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)Nc1ccc(SCc2cccnc2)cc1.
What is the InChIKey of 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
The InChIKey is YXYLUXAWPYWDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2S/c33-24(29-19-8-10-21(11-9-19)35-17-18-5-4-14-27-15-18)13-12-23-30-25-22(26(34)31-23)16-28-32(25)20-6-2-1-3-7-20/h1-11,14-16H,12-13,17H2,(H,29,33)(H,30,31,34).
What are the key properties of 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide?
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide has a molecular weight of 482.57 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide is sourced from PubChem (CID 135979038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).