6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H21N5O3S — CID 137271123

IUPAC6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H21N5O3S/c1-14(15-9-11-17(12-10-15)30(3,28)29)25(2)21-23-19-18(20(27)24-21)13-22-26(19)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,23,24,27)
InChIKeyMZUKMFSIAGVZPA-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.71
Rot. Bonds5

About 6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137271123) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137271123
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H21N5O3S/c1-14(15-9-11-17(12-10-15)30(3,28)29)25(2)21-23-19-18(20(27)24-21)13-22-26(19)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,23,24,27)
InChIKeyMZUKMFSIAGVZPA-UHFFFAOYSA-N
XLogP2.71
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[methyl(1-thiophen-2-ylpropan-2-yl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137263176
6-[methyl(2-phenylethyl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137274998
6-[methyl(phenylmethoxy)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276018
6-[2-methoxyethyl(methyl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136991265
methyl 2-methyl-3-[methyl-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]propanoate
CID 137264966
6-[1-(4-methylphenyl)ethylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275090
6-[benzyl(propyl)amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137265013
(2R)-N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135585171
N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 135842976
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
6-[(1-benzylimidazol-2-yl)methyl-methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137275526

Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137271123) is 6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(c1ccc(S(C)(=O)=O)cc1)N(C)c1nc2c(cnn2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MZUKMFSIAGVZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-14(15-9-11-17(12-10-15)30(3,28)29)25(2)21-23-19-18(20(27)24-21)13-22-26(19)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,23,24,27).
What are the key properties of 6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 423.50 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137271123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).