7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C12H14N4O2S — CID 155953699

IUPAC7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(c3ncnc4[nH]ccc34)C2)C1
InChIInChI=1S/C12H14N4O2S/c17-19(18)6-12(7-19)2-4-16(5-12)11-9-1-3-13-10(9)14-8-15-11/h1,3,8H,2,4-7H2,(H,13,14,15)
InChIKeyCJILASKPMLJTEJ-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.58
Rot. Bonds1

About 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 155953699) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID155953699
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(c3ncnc4[nH]ccc34)C2)C1
InChIInChI=1S/C12H14N4O2S/c17-19(18)6-12(7-19)2-4-16(5-12)11-9-1-3-13-10(9)14-8-15-11/h1,3,8H,2,4-7H2,(H,13,14,15)
InChIKeyCJILASKPMLJTEJ-UHFFFAOYSA-N
XLogP0.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,7-diazaspiro[4.4]nonan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride
CID 141448659
7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decane
CID 122559840
pyridin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
CID 66653851
4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide
CID 127338304
(5S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[4.5]decane
CID 129267667
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
4-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonane-8-carbonyl]-1H-pyridin-2-one
CID 66654021
pyrimidin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
CID 56645397
3-(4-fluorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 167793802
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
CID 66654547
4-(4,7-diazaspiro[2.6]nonan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 66653687
1-methyl-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane
CID 90265129

Frequently Asked Questions

What is the IUPAC name of 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 155953699) is 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is O=S1(=O)CC2(CCN(c3ncnc4[nH]ccc34)C2)C1.
What is the InChIKey of 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is CJILASKPMLJTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c17-19(18)6-12(7-19)2-4-16(5-12)11-9-1-3-13-10(9)14-8-15-11/h1,3,8H,2,4-7H2,(H,13,14,15).
What are the key properties of 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 278.34 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 155953699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).