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

C23H19N7O4S — CID 122316514

IUPACN-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCc1ccnc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc5oc(=O)[nH]c5c4)cc3)ncn2)c1
InChIInChI=1S/C23H19N7O4S/c1-14-8-9-24-20(10-14)29-22-12-21(25-13-26-22)27-15-2-4-16(5-3-15)30-35(32,33)17-6-7-19-18(11-17)28-23(31)34-19/h2-13,30H,1H3,(H,28,31)(H2,24,25,26,27,29)
InChIKeyIMTODISOMAYIPT-UHFFFAOYSA-N
MW489.52 g/mol
LogP3.90
Rot. Bonds7

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

N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 122316514) has the molecular formula C23H19N7O4S and a molecular weight of 489.52 g/mol. Its IUPAC name is N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
PubChem CID122316514
Molecular FormulaC23H19N7O4S
Molecular Weight489.52 g/mol
Exact Mass489.12
IUPAC NameN-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCc1ccnc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc5oc(=O)[nH]c5c4)cc3)ncn2)c1
InChIInChI=1S/C23H19N7O4S/c1-14-8-9-24-20(10-14)29-22-12-21(25-13-26-22)27-15-2-4-16(5-3-15)30-35(32,33)17-6-7-19-18(11-17)28-23(31)34-19/h2-13,30H,1H3,(H,28,31)(H2,24,25,26,27,29)
InChIKeyIMTODISOMAYIPT-UHFFFAOYSA-N
XLogP3.90
TPSA154.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-oxo-N-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3H-1,3-benzoxazole-5-sulfonamide
CID 122316108
N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122291966
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122316291
4-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316681
N-(4-methylpyrimidin-2-yl)-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 146024943
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
2-chloro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyridine-4-sulfonamide
CID 61051650
4-cyano-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316943
5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316490
N-(2,6-difluorophenyl)-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 110760759
N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122327016

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (CID 122316514) is N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is Cc1ccnc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc5oc(=O)[nH]c5c4)cc3)ncn2)c1.
What is the InChIKey of N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The InChIKey is IMTODISOMAYIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O4S/c1-14-8-9-24-20(10-14)29-22-12-21(25-13-26-22)27-15-2-4-16(5-3-15)30-35(32,33)17-6-7-19-18(11-17)28-23(31)34-19/h2-13,30H,1H3,(H,28,31)(H2,24,25,26,27,29).
What are the key properties of N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 489.52 g/mol, XLogP of 3.90, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122316514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).