(2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide

C23H21N5O3S — CID 135877898

IUPAC(2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc3c(cnn3-c3ccc(C)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C23H21N5O3S/c1-13-4-10-18(11-5-13)28-20-19(12-24-28)22(31)27-23(26-20)32-15(3)21(30)25-17-8-6-16(7-9-17)14(2)29/h4-12,15H,1-3H3,(H,25,30)(H,26,27,31)/t15-/m0/s1
InChIKeyAXQWDQKENWACAG-HNNXBMFYSA-N
MW447.52 g/mol
LogP3.74
Rot. Bonds6

About (2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide

(2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide (PubChem CID 135877898) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is (2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide
PubChem CID135877898
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name(2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc3c(cnn3-c3ccc(C)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C23H21N5O3S/c1-13-4-10-18(11-5-13)28-20-19(12-24-28)22(31)27-23(26-20)32-15(3)21(30)25-17-8-6-16(7-9-17)14(2)29/h4-12,15H,1-3H3,(H,25,30)(H,26,27,31)/t15-/m0/s1
InChIKeyAXQWDQKENWACAG-HNNXBMFYSA-N
XLogP3.74
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135939854
(2S)-N-(4-methoxyphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135954460
N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135623562
(2R)-N-(4-ethoxyphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135889541
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 135941777
(2S)-N-(2-methylsulfanylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135953956
(2R)-N-(2-fluorophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135881183
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 137309590
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 135469376
N-(methylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135623648
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide
CID 135930587
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-prop-2-ynylpropanamide
CID 137300103

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide (CID 135877898) is (2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide is CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc3c(cnn3-c3ccc(C)cc3)c(=O)[nH]2)cc1.
What is the InChIKey of (2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide?
The InChIKey is AXQWDQKENWACAG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-13-4-10-18(11-5-13)28-20-19(12-24-28)22(31)27-23(26-20)32-15(3)21(30)25-17-8-6-16(7-9-17)14(2)29/h4-12,15H,1-3H3,(H,25,30)(H,26,27,31)/t15-/m0/s1.
What are the key properties of (2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide?
(2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide has a molecular weight of 447.52 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide is sourced from PubChem (CID 135877898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).