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

C25H23N5O2S — CID 135515212

IUPAC1,3-dimethyl-6-[5-(2-phenyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C25H23N5O2S/c1-4-12-32-20-11-10-17(19-14-33-25(26-19)16-8-6-5-7-9-16)13-18(20)22-27-23-21(24(31)28-22)15(2)29-30(23)3/h5-11,13-14H,4,12H2,1-3H3,(H,27,28,31)
InChIKeyZBXBGWZPYAXZAT-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.21
Rot. Bonds6

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

1,3-dimethyl-6-[5-(2-phenyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135515212) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1,3-dimethyl-6-[5-(2-phenyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1,3-dimethyl-6-[5-(2-phenyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135515212
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name1,3-dimethyl-6-[5-(2-phenyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C25H23N5O2S/c1-4-12-32-20-11-10-17(19-14-33-25(26-19)16-8-6-5-7-9-16)13-18(20)22-27-23-21(24(31)28-22)15(2)29-30(23)3/h5-11,13-14H,4,12H2,1-3H3,(H,27,28,31)
InChIKeyZBXBGWZPYAXZAT-UHFFFAOYSA-N
XLogP5.21
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.21
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-(2-phenyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1,3-dimethyl-6-[5-(2-phenyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135515212) is 1,3-dimethyl-6-[5-(2-phenyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1,3-dimethyl-6-[5-(2-phenyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1,3-dimethyl-6-[5-(2-phenyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1.
What is the InChIKey of 1,3-dimethyl-6-[5-(2-phenyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZBXBGWZPYAXZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-4-12-32-20-11-10-17(19-14-33-25(26-19)16-8-6-5-7-9-16)13-18(20)22-27-23-21(24(31)28-22)15(2)29-30(23)3/h5-11,13-14H,4,12H2,1-3H3,(H,27,28,31).
What are the key properties of 1,3-dimethyl-6-[5-(2-phenyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1,3-dimethyl-6-[5-(2-phenyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 457.56 g/mol, XLogP of 5.21, 6 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-(2-phenyl-1,3-thiazol-4-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135515212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).