4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine

C17H19N5O3S — CID 58137055

IUPAC4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cnc3[nH]ccc3c2)n1
InChIInChI=1S/C17H19N5O3S/c1-26(23,24)11-14-9-15(22-4-6-25-7-5-22)21-17(20-14)13-8-12-2-3-18-16(12)19-10-13/h2-3,8-10H,4-7,11H2,1H3,(H,18,19)
InChIKeyZQAXZFDFIFNDJG-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.40
Rot. Bonds4

About 4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine

4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine (PubChem CID 58137055) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
PubChem CID58137055
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cnc3[nH]ccc3c2)n1
InChIInChI=1S/C17H19N5O3S/c1-26(23,24)11-14-9-15(22-4-6-25-7-5-22)21-17(20-14)13-8-12-2-3-18-16(12)19-10-13/h2-3,8-10H,4-7,11H2,1H3,(H,18,19)
InChIKeyZQAXZFDFIFNDJG-UHFFFAOYSA-N
XLogP1.40
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine (CID 58137055) is 4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine is CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cnc3[nH]ccc3c2)n1.
What is the InChIKey of 4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine?
The InChIKey is ZQAXZFDFIFNDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-26(23,24)11-14-9-15(22-4-6-25-7-5-22)21-17(20-14)13-8-12-2-3-18-16(12)19-10-13/h2-3,8-10H,4-7,11H2,1H3,(H,18,19).
What are the key properties of 4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine?
4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine has a molecular weight of 373.44 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 58137055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).