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

C21H23N5O2S — CID 135415122

IUPAC1-ethyl-3-methyl-6-[5-(2-methyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccc(-c2csc(C)n2)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIInChI=1S/C21H23N5O2S/c1-5-9-28-17-8-7-14(16-11-29-13(4)22-16)10-15(17)19-23-20-18(21(27)24-19)12(3)25-26(20)6-2/h7-8,10-11H,5-6,9H2,1-4H3,(H,23,24,27)
InChIKeyKIFAWCZUBQDIFK-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.34
Rot. Bonds6

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

1-ethyl-3-methyl-6-[5-(2-methyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135415122) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-[5-(2-methyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-[5-(2-methyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135415122
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name1-ethyl-3-methyl-6-[5-(2-methyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccc(-c2csc(C)n2)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIInChI=1S/C21H23N5O2S/c1-5-9-28-17-8-7-14(16-11-29-13(4)22-16)10-15(17)19-23-20-18(21(27)24-19)12(3)25-26(20)6-2/h7-8,10-11H,5-6,9H2,1-4H3,(H,23,24,27)
InChIKeyKIFAWCZUBQDIFK-UHFFFAOYSA-N
XLogP4.34
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-6-[5-(2-methyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-ethyl-3-methyl-6-[5-(2-methyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135415122) is 1-ethyl-3-methyl-6-[5-(2-methyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-ethyl-3-methyl-6-[5-(2-methyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-ethyl-3-methyl-6-[5-(2-methyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCCOc1ccc(-c2csc(C)n2)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1.
What is the InChIKey of 1-ethyl-3-methyl-6-[5-(2-methyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KIFAWCZUBQDIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-5-9-28-17-8-7-14(16-11-29-13(4)22-16)10-15(17)19-23-20-18(21(27)24-19)12(3)25-26(20)6-2/h7-8,10-11H,5-6,9H2,1-4H3,(H,23,24,27).
What are the key properties of 1-ethyl-3-methyl-6-[5-(2-methyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-ethyl-3-methyl-6-[5-(2-methyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 409.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-[5-(2-methyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135415122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).