7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one

C23H24ClN5O4 — CID 25156485

IUPAC7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
SMILESCOCCOc1ccccc1Nc1nc(Nc2ccc3c(c2)CCOC(=O)N3C)ncc1Cl
InChIInChI=1S/C23H24ClN5O4/c1-29-19-8-7-16(13-15(19)9-10-33-23(29)30)26-22-25-14-17(24)21(28-22)27-18-5-3-4-6-20(18)32-12-11-31-2/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyKVKDXEFRSDJSQO-UHFFFAOYSA-N
MW469.93 g/mol
LogP4.77
Rot. Bonds8

About 7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one

7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one (PubChem CID 25156485) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
PubChem CID25156485
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
SMILESCOCCOc1ccccc1Nc1nc(Nc2ccc3c(c2)CCOC(=O)N3C)ncc1Cl
InChIInChI=1S/C23H24ClN5O4/c1-29-19-8-7-16(13-15(19)9-10-33-23(29)30)26-22-25-14-17(24)21(28-22)27-18-5-3-4-6-20(18)32-12-11-31-2/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27,28)
InChIKeyKVKDXEFRSDJSQO-UHFFFAOYSA-N
XLogP4.77
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
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-(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-[(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-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
5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
CID 66830322
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-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(2-methoxyethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 175210555
5-chloro-4-N-(2-dimethoxyphosphanylphenyl)-2-N-[3-(2-methoxyethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 163206458

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one?
The IUPAC name of 7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one (CID 25156485) is 7-[[5-chloro-4-[2-(2-methoxyethoxy)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-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one?
The canonical SMILES for 7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one is COCCOc1ccccc1Nc1nc(Nc2ccc3c(c2)CCOC(=O)N3C)ncc1Cl.
What is the InChIKey of 7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one?
The InChIKey is KVKDXEFRSDJSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-29-19-8-7-16(13-15(19)9-10-33-23(29)30)26-22-25-14-17(24)21(28-22)27-18-5-3-4-6-20(18)32-12-11-31-2/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one?
7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one has a molecular weight of 469.93 g/mol, XLogP of 4.77, 8 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-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one is sourced from PubChem (CID 25156485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).