2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide

C22H20ClFN6O3 — CID 66829686

IUPAC2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
SMILESCNC(=O)c1c(F)cccc1Nc1nc(Nc2ccc3c(c2)CCOC(=O)N3C)ncc1Cl
InChIInChI=1S/C22H20ClFN6O3/c1-25-20(31)18-15(24)4-3-5-16(18)28-19-14(23)11-26-21(29-19)27-13-6-7-17-12(10-13)8-9-33-22(32)30(17)2/h3-7,10-11H,8-9H2,1-2H3,(H,25,31)(H2,26,27,28,29)
InChIKeyGTGCOSIOMHVOLH-UHFFFAOYSA-N
MW470.89 g/mol
LogP4.24
Rot. Bonds5

About 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide

2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide (PubChem CID 66829686) has the molecular formula C22H20ClFN6O3 and a molecular weight of 470.89 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
PubChem CID66829686
Molecular FormulaC22H20ClFN6O3
Molecular Weight470.89 g/mol
Exact Mass470.13
IUPAC Name2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
SMILESCNC(=O)c1c(F)cccc1Nc1nc(Nc2ccc3c(c2)CCOC(=O)N3C)ncc1Cl
InChIInChI=1S/C22H20ClFN6O3/c1-25-20(31)18-15(24)4-3-5-16(18)28-19-14(23)11-26-21(29-19)27-13-6-7-17-12(10-13)8-9-33-22(32)30(17)2/h3-7,10-11H,8-9H2,1-2H3,(H,25,31)(H2,26,27,28,29)
InChIKeyGTGCOSIOMHVOLH-UHFFFAOYSA-N
XLogP4.24
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide
CID 66829613
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-5-fluoro-N-methylbenzamide
CID 66829715
7-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 66829817
7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 25156485
7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 25156757
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
7-[[5-chloro-4-[2-fluoro-6-(oxolan-3-yloxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 67264160
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide
CID 25157323
7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 66830053
2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830178
2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830512
3-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide
CID 166872504

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide (CID 66829686) is 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide is CNC(=O)c1c(F)cccc1Nc1nc(Nc2ccc3c(c2)CCOC(=O)N3C)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?
The InChIKey is GTGCOSIOMHVOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O3/c1-25-20(31)18-15(24)4-3-5-16(18)28-19-14(23)11-26-21(29-19)27-13-6-7-17-12(10-13)8-9-33-22(32)30(17)2/h3-7,10-11H,8-9H2,1-2H3,(H,25,31)(H2,26,27,28,29).
What are the key properties of 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide?
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide has a molecular weight of 470.89 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 66829686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).