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

C14H16N6OS — CID 137048560

IUPAC1-methyl-6-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(CN3CCC[C@H]3c3nccs3)nc21
InChIInChI=1S/C14H16N6OS/c1-19-12-9(7-16-19)13(21)18-11(17-12)8-20-5-2-3-10(20)14-15-4-6-22-14/h4,6-7,10H,2-3,5,8H2,1H3,(H,17,18,21)/t10-/m0/s1
InChIKeyOZUIDGTXWJWENI-JTQLQIEISA-N
MW316.39 g/mol
LogP1.45
Rot. Bonds3

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

1-methyl-6-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137048560) has the molecular formula C14H16N6OS and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-methyl-6-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-6-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137048560
Molecular FormulaC14H16N6OS
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC Name1-methyl-6-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(CN3CCC[C@H]3c3nccs3)nc21
InChIInChI=1S/C14H16N6OS/c1-19-12-9(7-16-19)13(21)18-11(17-12)8-20-5-2-3-10(20)14-15-4-6-22-14/h4,6-7,10H,2-3,5,8H2,1H3,(H,17,18,21)/t10-/m0/s1
InChIKeyOZUIDGTXWJWENI-JTQLQIEISA-N
XLogP1.45
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-6-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137048560) is 1-methyl-6-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-6-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-6-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)[nH]c(CN3CCC[C@H]3c3nccs3)nc21.
What is the InChIKey of 1-methyl-6-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OZUIDGTXWJWENI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N6OS/c1-19-12-9(7-16-19)13(21)18-11(17-12)8-20-5-2-3-10(20)14-15-4-6-22-14/h4,6-7,10H,2-3,5,8H2,1H3,(H,17,18,21)/t10-/m0/s1.
What are the key properties of 1-methyl-6-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-methyl-6-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 316.39 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137048560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).