1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H22N4O2S — CID 135515154

IUPAC1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccc(-c2ccc(C)s2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C21H22N4O2S/c1-5-10-27-16-8-7-14(17-9-6-12(2)28-17)11-15(16)19-22-20-18(21(26)23-19)13(3)24-25(20)4/h6-9,11H,5,10H2,1-4H3,(H,22,23,26)
InChIKeyRUHZMCKGVNYCMP-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.46
Rot. Bonds5

About 1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135515154) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135515154
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccc(-c2ccc(C)s2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C21H22N4O2S/c1-5-10-27-16-8-7-14(17-9-6-12(2)28-17)11-15(16)19-22-20-18(21(26)23-19)13(3)24-25(20)4/h6-9,11H,5,10H2,1-4H3,(H,22,23,26)
InChIKeyRUHZMCKGVNYCMP-UHFFFAOYSA-N
XLogP4.46
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Methyl-6-(2-propoxy-phenyl)-1-propyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135503803
6-(2-Ethoxy-phenyl)-3-methyl-1-propyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 136132276
1-Ethyl-3-methyl-6-[5-(2-phenyl-thiazol-4-yl)-2-propoxy-phenyl]-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135406542
1-Ethyl-3-methyl-6-[5-(2-methyl-thiazol-4-yl)-2-propoxy-phenyl]-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135415122
N-[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]thiophene-2-carboxamide
CID 135415142
3-Methyl-6-(2-propoxy-phenyl)-1-(2,2,2-trifluoro-ethyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135419318
1-Benzyl-3-methyl-6-(2-propoxy-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135462319
1,3-Dimethyl-6-[5-(4-methyl-thiazol-2-yl)-2-propoxy-phenyl]-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135462338
1-Ethyl-3-methyl-6-[5-(4-methyl-thiazol-2-yl)-2-propoxy-phenyl]-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135494393
1,3-Dimethyl-6-(2-propoxy-5-thiazol-2-yl-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135496441
1-Ethyl-3-methyl-6-[2-propoxy-5-(2-pyridin-3-yl-thiazol-4-yl)-phenyl]-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135501101
1,3-Dimethyl-6-(2-propoxy-5-thiophen-2-yl-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135513981

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135515154) is 1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCCOc1ccc(-c2ccc(C)s2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1.
What is the InChIKey of 1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is RUHZMCKGVNYCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-5-10-27-16-8-7-14(17-9-6-12(2)28-17)11-15(16)19-22-20-18(21(26)23-19)13(3)24-25(20)4/h6-9,11H,5,10H2,1-4H3,(H,22,23,26).
What are the key properties of 1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 394.50 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[5-(5-methylthiophen-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135515154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).