3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide

C19H19N7O4S — CID 122314444

IUPAC3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)NCCNc3cc(Nc4ccccn4)ncn3)cc21
InChIInChI=1S/C19H19N7O4S/c1-26-14-10-13(5-6-15(14)30-19(26)27)31(28,29)24-9-8-21-17-11-18(23-12-22-17)25-16-4-2-3-7-20-16/h2-7,10-12,24H,8-9H2,1H3,(H2,20,21,22,23,25)
InChIKeyRVSWMQHTENXXFN-UHFFFAOYSA-N
MW441.47 g/mol
LogP1.45
Rot. Bonds8

About 3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide

3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide (PubChem CID 122314444) has the molecular formula C19H19N7O4S and a molecular weight of 441.47 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide
PubChem CID122314444
Molecular FormulaC19H19N7O4S
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide
SMILESCn1c(=O)oc2ccc(S(=O)(=O)NCCNc3cc(Nc4ccccn4)ncn3)cc21
InChIInChI=1S/C19H19N7O4S/c1-26-14-10-13(5-6-15(14)30-19(26)27)31(28,29)24-9-8-21-17-11-18(23-12-22-17)25-16-4-2-3-7-20-16/h2-7,10-12,24H,8-9H2,1H3,(H2,20,21,22,23,25)
InChIKeyRVSWMQHTENXXFN-UHFFFAOYSA-N
XLogP1.45
TPSA144.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314427
4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314206
1-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]imidazole-4-sulfonamide
CID 122314441
3-methyl-2-oxo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzoxazole-5-sulfonamide
CID 122292909
3-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 122327357
2-(2,6-dioxopiperidin-1-yl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]ethanesulfonamide
CID 122314407
4-ethyl-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122315030
3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide
CID 146025070
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122314630
N-[(2-fluorophenyl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 110760792
N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 83542954
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122314913

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide (CID 122314444) is 3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide is Cn1c(=O)oc2ccc(S(=O)(=O)NCCNc3cc(Nc4ccccn4)ncn3)cc21.
What is the InChIKey of 3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide?
The InChIKey is RVSWMQHTENXXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O4S/c1-26-14-10-13(5-6-15(14)30-19(26)27)31(28,29)24-9-8-21-17-11-18(23-12-22-17)25-16-4-2-3-7-20-16/h2-7,10-12,24H,8-9H2,1H3,(H2,20,21,22,23,25).
What are the key properties of 3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide?
3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 441.47 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122314444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).