N-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C22H15N5O3S — CID 42104214

IUPACN-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCn1ncc2c(SCC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)ncnc21
InChIInChI=1S/C22H15N5O3S/c1-27-21-17(9-25-27)22(24-11-23-21)31-10-18(28)26-12-6-7-15-16(8-12)20(30)14-5-3-2-4-13(14)19(15)29/h2-9,11H,10H2,1H3,(H,26,28)
InChIKeyKYMYBQXVQPHWEN-UHFFFAOYSA-N
MW429.46 g/mol
LogP2.87
Rot. Bonds4

About N-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 42104214) has the molecular formula C22H15N5O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID42104214
Molecular FormulaC22H15N5O3S
Molecular Weight429.46 g/mol
Exact Mass429.09
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCn1ncc2c(SCC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)ncnc21
InChIInChI=1S/C22H15N5O3S/c1-27-21-17(9-25-27)22(24-11-23-21)31-10-18(28)26-12-6-7-15-16(8-12)20(30)14-5-3-2-4-13(14)19(15)29/h2-9,11H,10H2,1H3,(H,26,28)
InChIKeyKYMYBQXVQPHWEN-UHFFFAOYSA-N
XLogP2.87
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 17442118
N-[(1R)-3-methyl-1-phenylbutyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 51489927
N-ethyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104675
2-[1-(2-hydroxyethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 701292
N-[(1R)-1-(furan-2-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42106676
methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 42103957
N-[(2,3-dimethylphenyl)carbamoyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 24602196
N-(2-methoxydibenzofuran-3-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104422
N-(1-methoxypropan-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 46694718
1-methyl-4-[[3-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 42103987
N'-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]furan-2-carbohydrazide
CID 17442210
N-(9,10-dioxoanthracen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7545109

Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 42104214) is N-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is Cn1ncc2c(SCC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)ncnc21.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is KYMYBQXVQPHWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O3S/c1-27-21-17(9-25-27)22(24-11-23-21)31-10-18(28)26-12-6-7-15-16(8-12)20(30)14-5-3-2-4-13(14)19(15)29/h2-9,11H,10H2,1H3,(H,26,28).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 429.46 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 42104214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).