7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C12H17N5S — CID 24799125

IUPAC7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1
InChIInChI=1S/C12H17N5S/c1-18-6-8-3-17(4-8)5-9-2-14-11-10(9)15-7-16-12(11)13/h2,7-8,14H,3-6H2,1H3,(H2,13,15,16)
InChIKeyYTSGCQRBVYKQCC-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.33
Rot. Bonds4

About 7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 24799125) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID24799125
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1
InChIInChI=1S/C12H17N5S/c1-18-6-8-3-17(4-8)5-9-2-14-11-10(9)15-7-16-12(11)13/h2,7-8,14H,3-6H2,1H3,(H2,13,15,16)
InChIKeyYTSGCQRBVYKQCC-UHFFFAOYSA-N
XLogP1.33
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 24799125) is 7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is CSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1.
What is the InChIKey of 7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is YTSGCQRBVYKQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-18-6-8-3-17(4-8)5-9-2-14-11-10(9)15-7-16-12(11)13/h2,7-8,14H,3-6H2,1H3,(H2,13,15,16).
What are the key properties of 7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 263.37 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 24799125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).