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

C24H23ClFN5O4 — CID 67264160

IUPAC7-[[5-chloro-4-[2-fluoro-6-(oxolan-3-yloxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
SMILESCN1C(=O)OCCc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4OC4CCOC4)n3)ccc21
InChIInChI=1S/C24H23ClFN5O4/c1-31-19-6-5-15(11-14(19)7-10-34-24(31)32)28-23-27-12-17(25)22(30-23)29-21-18(26)3-2-4-20(21)35-16-8-9-33-13-16/h2-6,11-12,16H,7-10,13H2,1H3,(H2,27,28,29,30)
InChIKeyHHCKRCFKMXIENN-UHFFFAOYSA-N
MW499.93 g/mol
LogP5.05
Rot. Bonds6

About 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

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 (PubChem CID 67264160) has the molecular formula C24H23ClFN5O4 and a molecular weight of 499.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[5-chloro-4-[2-fluoro-6-(oxolan-3-yloxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
PubChem CID67264160
Molecular FormulaC24H23ClFN5O4
Molecular Weight499.93 g/mol
Exact Mass499.14
IUPAC Name7-[[5-chloro-4-[2-fluoro-6-(oxolan-3-yloxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
SMILESCN1C(=O)OCCc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4OC4CCOC4)n3)ccc21
InChIInChI=1S/C24H23ClFN5O4/c1-31-19-6-5-15(11-14(19)7-10-34-24(31)32)28-23-27-12-17(25)22(30-23)29-21-18(26)3-2-4-20(21)35-16-8-9-33-13-16/h2-6,11-12,16H,7-10,13H2,1H3,(H2,27,28,29,30)
InChIKeyHHCKRCFKMXIENN-UHFFFAOYSA-N
XLogP5.05
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.93
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 25156485
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-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 25156757
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
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
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(oxolan-3-yloxy)phenyl]pyrimidine-2,4-diamine
CID 175211970
N-[3-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174407
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide
CID 87172122
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
7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 154035625

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)OCCc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4OC4CCOC4)n3)ccc21.
What is the InChIKey of 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?
The InChIKey is HHCKRCFKMXIENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O4/c1-31-19-6-5-15(11-14(19)7-10-34-24(31)32)28-23-27-12-17(25)22(30-23)29-21-18(26)3-2-4-20(21)35-16-8-9-33-13-16/h2-6,11-12,16H,7-10,13H2,1H3,(H2,27,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 499.93 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67264160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).