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

C22H21N5O3S — CID 135889551

IUPAC(2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
SMILESCOc1ccccc1CNC(=O)[C@@H](C)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C22H21N5O3S/c1-14(20(28)23-12-15-8-6-7-11-18(15)30-2)31-22-25-19-17(21(29)26-22)13-24-27(19)16-9-4-3-5-10-16/h3-11,13-14H,12H2,1-2H3,(H,23,28)(H,25,26,29)/t14-/m1/s1
InChIKeyDQPJFMDIZSEJSV-CQSZACIVSA-N
MW435.51 g/mol
LogP2.91
Rot. Bonds7

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

(2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide (PubChem CID 135889551) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is (2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
PubChem CID135889551
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name(2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
SMILESCOc1ccccc1CNC(=O)[C@@H](C)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C22H21N5O3S/c1-14(20(28)23-12-15-8-6-7-11-18(15)30-2)31-22-25-19-17(21(29)26-22)13-24-27(19)16-9-4-3-5-10-16/h3-11,13-14H,12H2,1-2H3,(H,23,28)(H,25,26,29)/t14-/m1/s1
InChIKeyDQPJFMDIZSEJSV-CQSZACIVSA-N
XLogP2.91
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-prop-2-ynylpropanamide
CID 137300103
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 137309590
(2S)-N-(4-methoxyphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135954460
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
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
(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-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
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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide (CID 135889551) is (2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide is COc1ccccc1CNC(=O)[C@@H](C)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of (2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide?
The InChIKey is DQPJFMDIZSEJSV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-14(20(28)23-12-15-8-6-7-11-18(15)30-2)31-22-25-19-17(21(29)26-22)13-24-27(19)16-9-4-3-5-10-16/h3-11,13-14H,12H2,1-2H3,(H,23,28)(H,25,26,29)/t14-/m1/s1.
What are the key properties of (2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide?
(2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide has a molecular weight of 435.51 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide is sourced from PubChem (CID 135889551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).