N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide

C12H16N6O3S — CID 94434572

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
SMILESCn1ncc2c(NCC(=O)N[C@@H]3CCS(=O)(=O)C3)ncnc21
InChIInChI=1S/C12H16N6O3S/c1-18-12-9(4-16-18)11(14-7-15-12)13-5-10(19)17-8-2-3-22(20,21)6-8/h4,7-8H,2-3,5-6H2,1H3,(H,17,19)(H,13,14,15)/t8-/m1/s1
InChIKeyXXINBLGRZKDCPW-MRVPVSSYSA-N
MW324.37 g/mol
LogP-0.92
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide (PubChem CID 94434572) has the molecular formula C12H16N6O3S and a molecular weight of 324.37 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
PubChem CID94434572
Molecular FormulaC12H16N6O3S
Molecular Weight324.37 g/mol
Exact Mass324.10
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
SMILESCn1ncc2c(NCC(=O)N[C@@H]3CCS(=O)(=O)C3)ncnc21
InChIInChI=1S/C12H16N6O3S/c1-18-12-9(4-16-18)11(14-7-15-12)13-5-10(19)17-8-2-3-22(20,21)6-8/h4,7-8H,2-3,5-6H2,1H3,(H,17,19)(H,13,14,15)/t8-/m1/s1
InChIKeyXXINBLGRZKDCPW-MRVPVSSYSA-N
XLogP-0.92
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 112730894
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N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 94550055
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CID 27710609
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CID 109001805
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CID 2563905
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94881457
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CID 18573523
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 6600310
N-(1,1-dioxothiolan-3-yl)-2-(4-methyl-1,3-thiazol-5-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide (CID 94434572) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide is Cn1ncc2c(NCC(=O)N[C@@H]3CCS(=O)(=O)C3)ncnc21.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide?
The InChIKey is XXINBLGRZKDCPW-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N6O3S/c1-18-12-9(4-16-18)11(14-7-15-12)13-5-10(19)17-8-2-3-22(20,21)6-8/h4,7-8H,2-3,5-6H2,1H3,(H,17,19)(H,13,14,15)/t8-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide has a molecular weight of 324.37 g/mol, XLogP of -0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide is sourced from PubChem (CID 94434572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).