2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

C25H27ClN6O3 — CID 25157326

IUPAC2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)cc21
InChIInChI=1S/C25H27ClN6O3/c1-4-32-20-13-21(35-3)19(12-15(20)8-7-11-22(32)33)30-25-28-14-17(26)23(31-25)29-18-10-6-5-9-16(18)24(34)27-2/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3,(H,27,34)(H2,28,29,30,31)
InChIKeyUTPGMJXBHKIZDL-UHFFFAOYSA-N
MW494.98 g/mol
LogP4.67
Rot. Bonds7

About 2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 25157326) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID25157326
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)cc21
InChIInChI=1S/C25H27ClN6O3/c1-4-32-20-13-21(35-3)19(12-15(20)8-7-11-22(32)33)30-25-28-14-17(26)23(31-25)29-18-10-6-5-9-16(18)24(34)27-2/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3,(H,27,34)(H2,28,29,30,31)
InChIKeyUTPGMJXBHKIZDL-UHFFFAOYSA-N
XLogP4.67
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

Cep-37440
CID 71721648
Vs-4718
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(1S,2S,3R,4R)-3-[5-Chloro-2-(1-ethyl-6-methoxy-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino)-pyrimidin-4-ylamino]-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid amide
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Xmd8-92
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2-[2-Methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
CID 46844147
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
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Dclk1-IN-1
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5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 134457974
1-(5-chloro-4-((8-methoxy-1-methyl-3-(2-(methylamino)-2-oxoethoxy)-2-oxo-1,2-dihydroquinolin-6-yl)amino)pyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 134691741
2-[[5-Chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 25157326) is 2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CCN1C(=O)CCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)cc21.
What is the InChIKey of 2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is UTPGMJXBHKIZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-4-32-20-13-21(35-3)19(12-15(20)8-7-11-22(32)33)30-25-28-14-17(26)23(31-25)29-18-10-6-5-9-16(18)24(34)27-2/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3,(H,27,34)(H2,28,29,30,31).
What are the key properties of 2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[(1-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 494.98 g/mol, XLogP of 4.67, 7 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-ethyl-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 25157326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).