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

C21H19ClN6O3 — CID 66830512

IUPAC2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCCNC3=O)ncc1Cl
InChIInChI=1S/C21H19ClN6O3/c1-23-19(29)13-4-2-3-5-16(13)27-18-15(22)11-25-21(28-18)26-12-6-7-14-17(10-12)31-9-8-24-20(14)30/h2-7,10-11H,8-9H2,1H3,(H,23,29)(H,24,30)(H2,25,26,27,28)
InChIKeyFMUNUSNOUIOUBK-UHFFFAOYSA-N
MW438.88 g/mol
LogP3.10
Rot. Bonds5

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

2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 66830512) has the molecular formula C21H19ClN6O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID66830512
Molecular FormulaC21H19ClN6O3
Molecular Weight438.88 g/mol
Exact Mass438.12
IUPAC Name2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCCNC3=O)ncc1Cl
InChIInChI=1S/C21H19ClN6O3/c1-23-19(29)13-4-2-3-5-16(13)27-18-15(22)11-25-21(28-18)26-12-6-7-14-17(10-12)31-9-8-24-20(14)30/h2-7,10-11H,8-9H2,1H3,(H,23,29)(H,24,30)(H2,25,26,27,28)
InChIKeyFMUNUSNOUIOUBK-UHFFFAOYSA-N
XLogP3.10
TPSA117.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829663
2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829999
2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 156831616
2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579
2-[[5-chloro-2-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872557
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
2-[[5-chloro-2-[(5-oxo-1-prop-2-enyl-3,4-dihydro-2H-1,4-benzodiazepin-9-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830378
2-[[5-chloro-2-[(10-prop-2-ynyl-12-oxa-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 87172010
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 87172044
2-[[5-chloro-2-[(10-prop-2-ynyl-10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 87172032

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 66830512) is 2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCCNC3=O)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is FMUNUSNOUIOUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3/c1-23-19(29)13-4-2-3-5-16(13)27-18-15(22)11-25-21(28-18)26-12-6-7-14-17(10-12)31-9-8-24-20(14)30/h2-7,10-11H,8-9H2,1H3,(H,23,29)(H,24,30)(H2,25,26,27,28).
What are the key properties of 2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 438.88 g/mol, XLogP of 3.10, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 66830512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).