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

C13H18N4OS — CID 167950947

IUPAC5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1c[nH]c2ncnc(N3CC(CS(C)=O)C3)c12
InChIInChI=1S/C13H18N4OS/c1-3-10-4-14-12-11(10)13(16-8-15-12)17-5-9(6-17)7-19(2)18/h4,8-9H,3,5-7H2,1-2H3,(H,14,15,16)
InChIKeyJUBQQAARZPIWLD-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.34
Rot. Bonds4

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

5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 167950947) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID167950947
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCc1c[nH]c2ncnc(N3CC(CS(C)=O)C3)c12
InChIInChI=1S/C13H18N4OS/c1-3-10-4-14-12-11(10)13(16-8-15-12)17-5-9(6-17)7-19(2)18/h4,8-9H,3,5-7H2,1-2H3,(H,14,15,16)
InChIKeyJUBQQAARZPIWLD-UHFFFAOYSA-N
XLogP1.34
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167781154
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
5-ethyl-4-[4-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167867661
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
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-phenylazetidin-3-ol
CID 167891247
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(methoxymethyl)azetidin-3-ol
CID 167859747

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 167950947) is 5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is CCc1c[nH]c2ncnc(N3CC(CS(C)=O)C3)c12.
What is the InChIKey of 5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is JUBQQAARZPIWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-3-10-4-14-12-11(10)13(16-8-15-12)17-5-9(6-17)7-19(2)18/h4,8-9H,3,5-7H2,1-2H3,(H,14,15,16).
What are the key properties of 5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 278.38 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[3-(methylsulfinylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 167950947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).