N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

C22H22N6O5S — CID 122326193

IUPACN-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCc1cc(Nc2ccc(NS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H22N6O5S/c1-14-12-20(26-21(23-14)28-8-10-32-11-9-28)24-15-2-4-16(5-3-15)27-34(30,31)17-6-7-19-18(13-17)25-22(29)33-19/h2-7,12-13,27H,8-11H2,1H3,(H,25,29)(H,23,24,26)
InChIKeyNKRMVAFPXACNLZ-UHFFFAOYSA-N
MW482.52 g/mol
LogP2.60
Rot. Bonds6

About N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 122326193) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
PubChem CID122326193
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC NameN-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCc1cc(Nc2ccc(NS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)cc2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H22N6O5S/c1-14-12-20(26-21(23-14)28-8-10-32-11-9-28)24-15-2-4-16(5-3-15)27-34(30,31)17-6-7-19-18(13-17)25-22(29)33-19/h2-7,12-13,27H,8-11H2,1H3,(H,25,29)(H,23,24,26)
InChIKeyNKRMVAFPXACNLZ-UHFFFAOYSA-N
XLogP2.60
TPSA142.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122297508
N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 53048150
3-acetyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122326167
N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122352971
5-chloro-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]thiophene-2-sulfonamide
CID 122326160
5-ethyl-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]thiophene-2-sulfonamide
CID 122326162
1-(4-fluorophenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
CID 122326174
N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-1-phenylmethanesulfonamide
CID 122325986
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122316514
5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122348847
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122291966
N-[[5-[[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 122326208

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (CID 122326193) is N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is Cc1cc(Nc2ccc(NS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)cc2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The InChIKey is NKRMVAFPXACNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O5S/c1-14-12-20(26-21(23-14)28-8-10-32-11-9-28)24-15-2-4-16(5-3-15)27-34(30,31)17-6-7-19-18(13-17)25-22(29)33-19/h2-7,12-13,27H,8-11H2,1H3,(H,25,29)(H,23,24,26).
What are the key properties of N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 482.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122326193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).