5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine

C12H16N4OS — CID 167781154

IUPAC5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1c[nH]c2ncnc(N3CC(S(C)=O)C3)c12
InChIInChI=1S/C12H16N4OS/c1-3-8-4-13-11-10(8)12(15-7-14-11)16-5-9(6-16)18(2)17/h4,7,9H,3,5-6H2,1-2H3,(H,13,14,15)
InChIKeyDGTQTUHUWUXZFL-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.09
Rot. Bonds3

About 5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine

5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 167781154) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID167781154
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1c[nH]c2ncnc(N3CC(S(C)=O)C3)c12
InChIInChI=1S/C12H16N4OS/c1-3-8-4-13-11-10(8)12(15-7-14-11)16-5-9(6-16)18(2)17/h4,7,9H,3,5-6H2,1-2H3,(H,13,14,15)
InChIKeyDGTQTUHUWUXZFL-UHFFFAOYSA-N
XLogP1.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167950947
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 167868077
5-ethyl-4-(3-propan-2-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167944927
dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate
CID 167973590
4-(2,5-dihydropyrrol-1-yl)-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 167791688
5-ethyl-4-(3-methylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167907366
2-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]propan-2-ol
CID 167813431
3-cyclopropyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 167819507
5-ethyl-4-(3-methoxy-3-methylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167797899
5-ethyl-4-[4-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167867661
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(methoxymethyl)azetidin-3-ol
CID 167859747
5-ethyl-4-(3-ethyl-3-phenylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167869276

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 167781154) is 5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine is CCc1c[nH]c2ncnc(N3CC(S(C)=O)C3)c12.
What is the InChIKey of 5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is DGTQTUHUWUXZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-3-8-4-13-11-10(8)12(15-7-14-11)16-5-9(6-16)18(2)17/h4,7,9H,3,5-6H2,1-2H3,(H,13,14,15).
What are the key properties of 5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine?
5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 264.35 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 167781154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).