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

C20H21N5O2S — CID 135462338

IUPAC1,3-dimethyl-6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccc(-c2nc(C)cs2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C20H21N5O2S/c1-5-8-27-15-7-6-13(20-21-11(2)10-28-20)9-14(15)17-22-18-16(19(26)23-17)12(3)24-25(18)4/h6-7,9-10H,5,8H2,1-4H3,(H,22,23,26)
InChIKeyKXNVHENJOJLCLG-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.85
Rot. Bonds5

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

1,3-dimethyl-6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135462338) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1,3-dimethyl-6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1,3-dimethyl-6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135462338
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name1,3-dimethyl-6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccc(-c2nc(C)cs2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C20H21N5O2S/c1-5-8-27-15-7-6-13(20-21-11(2)10-28-20)9-14(15)17-22-18-16(19(26)23-17)12(3)24-25(18)4/h6-7,9-10H,5,8H2,1-4H3,(H,22,23,26)
InChIKeyKXNVHENJOJLCLG-UHFFFAOYSA-N
XLogP3.85
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1,3-dimethyl-6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135462338) is 1,3-dimethyl-6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1,3-dimethyl-6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1,3-dimethyl-6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCCOc1ccc(-c2nc(C)cs2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1.
What is the InChIKey of 1,3-dimethyl-6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KXNVHENJOJLCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-5-8-27-15-7-6-13(20-21-11(2)10-28-20)9-14(15)17-22-18-16(19(26)23-17)12(3)24-25(18)4/h6-7,9-10H,5,8H2,1-4H3,(H,22,23,26).
What are the key properties of 1,3-dimethyl-6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1,3-dimethyl-6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 395.49 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[5-(4-methyl-1,3-thiazol-2-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135462338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).