4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

C22H26N6O3S — CID 166631440

IUPAC4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1
InChIInChI=1S/C22H26N6O3S/c23-32(29,30)20-6-4-17(5-7-20)15-25-21-8-9-24-22(27-21)26-19-3-1-2-18(14-19)16-28-10-12-31-13-11-28/h1-9,14H,10-13,15-16H2,(H2,23,29,30)(H2,24,25,26,27)
InChIKeyMLOKHGQUCOEVIY-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.31
Rot. Bonds8

About 4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide

4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (PubChem CID 166631440) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
PubChem CID166631440
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1
InChIInChI=1S/C22H26N6O3S/c23-32(29,30)20-6-4-17(5-7-20)15-25-21-8-9-24-22(27-21)26-19-3-1-2-18(14-19)16-28-10-12-31-13-11-28/h1-9,14H,10-13,15-16H2,(H2,23,29,30)(H2,24,25,26,27)
InChIKeyMLOKHGQUCOEVIY-UHFFFAOYSA-N
XLogP2.31
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide (CID 166631440) is 4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1.
What is the InChIKey of 4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
The InChIKey is MLOKHGQUCOEVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c23-32(29,30)20-6-4-17(5-7-20)15-25-21-8-9-24-22(27-21)26-19-3-1-2-18(14-19)16-28-10-12-31-13-11-28/h1-9,14H,10-13,15-16H2,(H2,23,29,30)(H2,24,25,26,27).
What are the key properties of 4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide?
4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide has a molecular weight of 454.56 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 166631440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).