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

C22H17N7O4S — CID 122316108

IUPAC2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide
SMILESO=c1[nH]c2cc(S(=O)(=O)Nc3ccc(Nc4cc(Nc5ccccn5)ncn4)cc3)ccc2o1
InChIInChI=1S/C22H17N7O4S/c30-22-27-17-11-16(8-9-18(17)33-22)34(31,32)29-15-6-4-14(5-7-15)26-20-12-21(25-13-24-20)28-19-3-1-2-10-23-19/h1-13,29H,(H,27,30)(H2,23,24,25,26,28)
InChIKeyBZVNFRZSRCCAOY-UHFFFAOYSA-N
MW475.49 g/mol
LogP3.59
Rot. Bonds7

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

2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 122316108) has the molecular formula C22H17N7O4S and a molecular weight of 475.49 g/mol. Its IUPAC name is 2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide
PubChem CID122316108
Molecular FormulaC22H17N7O4S
Molecular Weight475.49 g/mol
Exact Mass475.11
IUPAC Name2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide
SMILESO=c1[nH]c2cc(S(=O)(=O)Nc3ccc(Nc4cc(Nc5ccccn5)ncn4)cc3)ccc2o1
InChIInChI=1S/C22H17N7O4S/c30-22-27-17-11-16(8-9-18(17)33-22)34(31,32)29-15-6-4-14(5-7-15)26-20-12-21(25-13-24-20)28-19-3-1-2-10-23-19/h1-13,29H,(H,27,30)(H2,23,24,25,26,28)
InChIKeyBZVNFRZSRCCAOY-UHFFFAOYSA-N
XLogP3.59
TPSA154.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

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]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122291966
2-oxo-N-(3-pyridin-2-yloxyphenyl)-3H-1,3-benzoxazole-5-sulfonamide
CID 146024988
2-chloro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-4-sulfonamide
CID 61051650
4-iodo-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122317368
6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 117085780
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]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122326193
1,2-dimethyl-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]imidazole-4-sulfonamide
CID 122316115
N-(4-methylpyrimidin-2-yl)-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 146024943
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122317343
N-(2,6-difluorophenyl)-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 110760759

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide (CID 122316108) is 2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide is O=c1[nH]c2cc(S(=O)(=O)Nc3ccc(Nc4cc(Nc5ccccn5)ncn4)cc3)ccc2o1.
What is the InChIKey of 2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide?
The InChIKey is BZVNFRZSRCCAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O4S/c30-22-27-17-11-16(8-9-18(17)33-22)34(31,32)29-15-6-4-14(5-7-15)26-20-12-21(25-13-24-20)28-19-3-1-2-10-23-19/h1-13,29H,(H,27,30)(H2,23,24,25,26,28).
What are the key properties of 2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide?
2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 475.49 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122316108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).