3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide

C21H22N6O3S — CID 71458572

IUPAC3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4C5CCC4COC5)c3)n2)c1
InChIInChI=1S/C21H22N6O3S/c22-31(28,29)18-3-1-2-15(11-18)25-21-24-9-7-19(26-21)14-6-8-23-20(10-14)27-16-4-5-17(27)13-30-12-16/h1-3,6-11,16-17H,4-5,12-13H2,(H2,22,28,29)(H,24,25,26)
InChIKeyGCIMHCJOZUYMTH-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.30
Rot. Bonds5

About 3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 71458572) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID71458572
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4C5CCC4COC5)c3)n2)c1
InChIInChI=1S/C21H22N6O3S/c22-31(28,29)18-3-1-2-15(11-18)25-21-24-9-7-19(26-21)14-6-8-23-20(10-14)27-16-4-5-17(27)13-30-12-16/h1-3,6-11,16-17H,4-5,12-13H2,(H2,22,28,29)(H,24,25,26)
InChIKeyGCIMHCJOZUYMTH-UHFFFAOYSA-N
XLogP2.30
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 71458572) is 3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(N4C5CCC4COC5)c3)n2)c1.
What is the InChIKey of 3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is GCIMHCJOZUYMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c22-31(28,29)18-3-1-2-15(11-18)25-21-24-9-7-19(26-21)14-6-8-23-20(10-14)27-16-4-5-17(27)13-30-12-16/h1-3,6-11,16-17H,4-5,12-13H2,(H2,22,28,29)(H,24,25,26).
What are the key properties of 3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 71458572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).