[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

C13H16N4OS — CID 136553707

IUPAC[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
SMILESCSCC1CCCN1C(=O)c1ncnc2[nH]ccc12
InChIInChI=1S/C13H16N4OS/c1-19-7-9-3-2-6-17(9)13(18)11-10-4-5-14-12(10)16-8-15-11/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15,16)
InChIKeyNUSFVJMKYXMREG-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.93
Rot. Bonds3

About [2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone (PubChem CID 136553707) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is [2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
PubChem CID136553707
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
SMILESCSCC1CCCN1C(=O)c1ncnc2[nH]ccc12
InChIInChI=1S/C13H16N4OS/c1-19-7-9-3-2-6-17(9)13(18)11-10-4-5-14-12(10)16-8-15-11/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15,16)
InChIKeyNUSFVJMKYXMREG-UHFFFAOYSA-N
XLogP1.93
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
The IUPAC name of [2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone (CID 136553707) is [2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone.
What is the SMILES notation for [2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
The canonical SMILES for [2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone is CSCC1CCCN1C(=O)c1ncnc2[nH]ccc12.
What is the InChIKey of [2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
The InChIKey is NUSFVJMKYXMREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-19-7-9-3-2-6-17(9)13(18)11-10-4-5-14-12(10)16-8-15-11/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15,16).
What are the key properties of [2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone has a molecular weight of 276.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylsulfanylmethyl)pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone is sourced from PubChem (CID 136553707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).