N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

C14H12N4O3S — CID 86287236

IUPACN-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESO=C(NCc1cnn2cccnc12)c1scc2c1OCCO2
InChIInChI=1S/C14H12N4O3S/c19-14(12-11-10(8-22-12)20-4-5-21-11)16-6-9-7-17-18-3-1-2-15-13(9)18/h1-3,7-8H,4-6H2,(H,16,19)
InChIKeyVSEZLCMYZIDJCQ-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.49
Rot. Bonds3

About N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (PubChem CID 86287236) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.

Molecular Properties

Compound NameN-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
PubChem CID86287236
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC NameN-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
SMILESO=C(NCc1cnn2cccnc12)c1scc2c1OCCO2
InChIInChI=1S/C14H12N4O3S/c19-14(12-11-10(8-22-12)20-4-5-21-11)16-6-9-7-17-18-3-1-2-15-13(9)18/h1-3,7-8H,4-6H2,(H,16,19)
InChIKeyVSEZLCMYZIDJCQ-UHFFFAOYSA-N
XLogP1.49
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-1-pyrazolo[1,5-a]pyrimidin-3-ylmethanamine
CID 83873099
2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)acetamide
CID 90653515
4,4,4-trifluoro-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)butanamide
CID 86286976
6-cyano-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyridine-3-carboxamide
CID 90651357
5-cyclohexyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 70774352
2-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 77094277
2-[[(2R)-oxan-2-yl]methoxy]-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)acetamide
CID 99980933
2-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-quinoline-4-carboxamide
CID 72860863
N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 119074936
4-(3,5-dimethylpyrazol-1-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)benzamide
CID 70706606
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167973780
N-(furan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The IUPAC name of N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide (CID 86287236) is N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide.
What is the SMILES notation for N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The canonical SMILES for N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is O=C(NCc1cnn2cccnc12)c1scc2c1OCCO2.
What is the InChIKey of N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
The InChIKey is VSEZLCMYZIDJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c19-14(12-11-10(8-22-12)20-4-5-21-11)16-6-9-7-17-18-3-1-2-15-13(9)18/h1-3,7-8H,4-6H2,(H,16,19).
What are the key properties of N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide?
N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide has a molecular weight of 316.34 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide is sourced from PubChem (CID 86287236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).