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

C22H21N5O2S — CID 135930587

IUPAC2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide
SMILESCC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C22H21N5O2S/c1-14(16-9-5-3-6-10-16)24-20(28)15(2)30-22-25-19-18(21(29)26-22)13-23-27(19)17-11-7-4-8-12-17/h3-15H,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyPZYVJWOXXFPGEQ-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.47
Rot. Bonds6

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

2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide (PubChem CID 135930587) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide
PubChem CID135930587
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide
SMILESCC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C22H21N5O2S/c1-14(16-9-5-3-6-10-16)24-20(28)15(2)30-22-25-19-18(21(29)26-22)13-23-27(19)17-11-7-4-8-12-17/h3-15H,1-2H3,(H,24,28)(H,25,26,29)
InChIKeyPZYVJWOXXFPGEQ-UHFFFAOYSA-N
XLogP3.47
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 137309590
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-prop-2-ynylpropanamide
CID 137300103
(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
N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135939854
(2R)-N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135585171
(2S)-N-(4-methoxyphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135954460
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 135842976
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
N-(4-ethylphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135623562
(2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135889551

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide?
The IUPAC name of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide (CID 135930587) is 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide?
The canonical SMILES for 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide is CC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)NC(C)c1ccccc1.
What is the InChIKey of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide?
The InChIKey is PZYVJWOXXFPGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14(16-9-5-3-6-10-16)24-20(28)15(2)30-22-25-19-18(21(29)26-22)13-23-27(19)17-11-7-4-8-12-17/h3-15H,1-2H3,(H,24,28)(H,25,26,29).
What are the key properties of 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide?
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide has a molecular weight of 419.51 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 135930587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).