3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide

C9H9ClN4O2S — CID 43154808

IUPAC3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2ncc3c(Cl)ncnc32)C1
InChIInChI=1S/C9H9ClN4O2S/c10-8-7-3-13-14(9(7)12-5-11-8)6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2
InChIKeyMKKGIDMTHXMACF-UHFFFAOYSA-N
MW272.72 g/mol
LogP0.84
Rot. Bonds1

About 3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide

3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide (PubChem CID 43154808) has the molecular formula C9H9ClN4O2S and a molecular weight of 272.72 g/mol. Its IUPAC name is 3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide
PubChem CID43154808
Molecular FormulaC9H9ClN4O2S
Molecular Weight272.72 g/mol
Exact Mass272.01
IUPAC Name3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2ncc3c(Cl)ncnc32)C1
InChIInChI=1S/C9H9ClN4O2S/c10-8-7-3-13-14(9(7)12-5-11-8)6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2
InChIKeyMKKGIDMTHXMACF-UHFFFAOYSA-N
XLogP0.84
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxo-1lambda-tetrahydro-3H-thien-3-yl)-1,2,5,7-tetraaza-1H-inden-4-olate
CID 44116721
1-methyl-N-(3-methylsulfonylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 47292442
3-Chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine
CID 138710685
1-methyl-4-[(3R,4R)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 138033740
N-[(3R,4S)-4-methyl-1,1-dioxothiolan-3-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 167847126
3-Chloro-1-isopropyl-6-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine
CID 21098057
3-Chloro-1-isopropyl-6-(methylsulfonyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 21098058
3-Chloro-1-methyl-6-(methylsulfonyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 21098061
4-Chloro-1-isopropyl-1H-pyrazolo[3,4-D]pyrimidine
CID 22762150
6-chloro-4-(1,1-dioxo-thiomorpholin-4-yl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
CID 58345939
4-chloro-1-ethyl-6-(methylsulfonyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 58398911
4-Chloro-2-propan-2-ylpyrazolo[3,4-d]pyrimidine
CID 59594463

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide (CID 43154808) is 3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide is O=S1(=O)CCC(n2ncc3c(Cl)ncnc32)C1.
What is the InChIKey of 3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide?
The InChIKey is MKKGIDMTHXMACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2S/c10-8-7-3-13-14(9(7)12-5-11-8)6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2.
What are the key properties of 3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide?
3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide has a molecular weight of 272.72 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazolo[5,4-d]pyrimidin-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 43154808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).