2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C12H15N5O3S — CID 73330050

IUPAC2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSC1=NC2N=NC=C2C(=O)N1)NCC1CCCO1
InChIInChI=1S/C12H15N5O3S/c18-9(13-4-7-2-1-3-20-7)6-21-12-15-10-8(5-14-17-10)11(19)16-12/h5,7,10H,1-4,6H2,(H,13,18)(H,15,16,19)
InChIKeyZZIAOGUVMYCACV-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.18
Rot. Bonds4

About 2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 73330050) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID73330050
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSC1=NC2N=NC=C2C(=O)N1)NCC1CCCO1
InChIInChI=1S/C12H15N5O3S/c18-9(13-4-7-2-1-3-20-7)6-21-12-15-10-8(5-14-17-10)11(19)16-12/h5,7,10H,1-4,6H2,(H,13,18)(H,15,16,19)
InChIKeyZZIAOGUVMYCACV-UHFFFAOYSA-N
XLogP0.18
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 73330050) is 2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CSC1=NC2N=NC=C2C(=O)N1)NCC1CCCO1.
What is the InChIKey of 2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is ZZIAOGUVMYCACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c18-9(13-4-7-2-1-3-20-7)6-21-12-15-10-8(5-14-17-10)11(19)16-12/h5,7,10H,1-4,6H2,(H,13,18)(H,15,16,19).
What are the key properties of 2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 309.35 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-5,7a-dihydropyrazolo[3,4-d]pyrimidin-6-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 73330050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).