2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C21H23ClN6O3S — CID 67264100

IUPAC2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)COCCN3C)ncc1Cl
InChIInChI=1S/C21H23ClN6O3S/c1-23-32(29,30)19-6-4-3-5-17(19)26-20-16(22)12-24-21(27-20)25-15-7-8-18-14(11-15)13-31-10-9-28(18)2/h3-8,11-12,23H,9-10,13H2,1-2H3,(H2,24,25,26,27)
InChIKeyPNJPETJIMDANQX-UHFFFAOYSA-N
MW474.97 g/mol
LogP3.49
Rot. Bonds6

About 2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 67264100) has the molecular formula C21H23ClN6O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID67264100
Molecular FormulaC21H23ClN6O3S
Molecular Weight474.97 g/mol
Exact Mass474.12
IUPAC Name2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)COCCN3C)ncc1Cl
InChIInChI=1S/C21H23ClN6O3S/c1-23-32(29,30)19-6-4-3-5-17(19)26-20-16(22)12-24-21(27-20)25-15-7-8-18-14(11-15)13-31-10-9-28(18)2/h3-8,11-12,23H,9-10,13H2,1-2H3,(H2,24,25,26,27)
InChIKeyPNJPETJIMDANQX-UHFFFAOYSA-N
XLogP3.49
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 139568550
7-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 66829817
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-morpholin-4-ylacetamide
CID 118722223
5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)-2-N-(1-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl)pyrimidine-2,4-diamine
CID 131729546
2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide
CID 172857647
2-[[5-chloro-2-[(1-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide;hydrochloride
CID 67264456
7-[[5-chloro-4-[2-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 66830251
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 90667141
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 129281617
2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 59737649
7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 25156757
N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 139555785

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 67264100) is 2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)COCCN3C)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is PNJPETJIMDANQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3S/c1-23-32(29,30)19-6-4-3-5-17(19)26-20-16(22)12-24-21(27-20)25-15-7-8-18-14(11-15)13-31-10-9-28(18)2/h3-8,11-12,23H,9-10,13H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 474.97 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(1-methyl-3,5-dihydro-2H-4,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 67264100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).