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

C21H17N7O4S — CID 122291966

IUPACN-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCc1nccn1-c1cc(Nc2ccc(NS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)cc2)ncn1
InChIInChI=1S/C21H17N7O4S/c1-13-22-8-9-28(13)20-11-19(23-12-24-20)25-14-2-4-15(5-3-14)27-33(30,31)16-6-7-18-17(10-16)26-21(29)32-18/h2-12,27H,1H3,(H,26,29)(H,23,24,25)
InChIKeyKVTVJGPTOFZZCN-UHFFFAOYSA-N
MW463.48 g/mol
LogP2.95
Rot. Bonds6

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

N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 122291966) has the molecular formula C21H17N7O4S and a molecular weight of 463.48 g/mol. Its IUPAC name is N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
PubChem CID122291966
Molecular FormulaC21H17N7O4S
Molecular Weight463.48 g/mol
Exact Mass463.11
IUPAC NameN-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCc1nccn1-c1cc(Nc2ccc(NS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)cc2)ncn1
InChIInChI=1S/C21H17N7O4S/c1-13-22-8-9-28(13)20-11-19(23-12-24-20)25-14-2-4-15(5-3-14)27-33(30,31)16-6-7-18-17(10-16)26-21(29)32-18/h2-12,27H,1H3,(H,26,29)(H,23,24,25)
InChIKeyKVTVJGPTOFZZCN-UHFFFAOYSA-N
XLogP2.95
TPSA147.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 121074181
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122316514
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122291982
2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide
CID 122316108
2,4,5-trimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 121074191
5-ethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 122291945
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122297508
2-methoxy-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122291987
N-(4-fluorophenyl)-6-(2-methylimidazol-1-yl)pyrimidin-4-amine
CID 154829351
4-methoxy-2,3-dimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 121074202
5-chloro-2-methoxy-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122291970
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122291969

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (CID 122291966) is N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is Cc1nccn1-c1cc(Nc2ccc(NS(=O)(=O)c3ccc4oc(=O)[nH]c4c3)cc2)ncn1.
What is the InChIKey of N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The InChIKey is KVTVJGPTOFZZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O4S/c1-13-22-8-9-28(13)20-11-19(23-12-24-20)25-14-2-4-15(5-3-14)27-33(30,31)16-6-7-18-17(10-16)26-21(29)32-18/h2-12,27H,1H3,(H,26,29)(H,23,24,25).
What are the key properties of N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 463.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122291966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).