2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

C22H21ClN6O2 — CID 66829999

IUPAC2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3)ncc1Cl
InChIInChI=1S/C22H21ClN6O2/c1-24-21(31)15-6-2-3-7-17(15)28-20-16(23)12-25-22(29-20)26-14-10-9-13-5-4-8-19(30)27-18(13)11-14/h2-3,6-7,9-12H,4-5,8H2,1H3,(H,24,31)(H,27,30)(H2,25,26,28,29)
InChIKeyMUOPDVYCQGGQIZ-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.25
Rot. Bonds5

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

2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 66829999) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID66829999
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3)ncc1Cl
InChIInChI=1S/C22H21ClN6O2/c1-24-21(31)15-6-2-3-7-17(15)28-20-16(23)12-25-22(29-20)26-14-10-9-13-5-4-8-19(30)27-18(13)11-14/h2-3,6-7,9-12H,4-5,8H2,1H3,(H,24,31)(H,27,30)(H2,25,26,28,29)
InChIKeyMUOPDVYCQGGQIZ-UHFFFAOYSA-N
XLogP4.25
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-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-[[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-[(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-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
2-[[5-chloro-2-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830512
2-[[5-chloro-2-[(4-ethyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
CID 25159284
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-[2-[[5-chloro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 134224346
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-[[2-[(4-acetyl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-8-yl)amino]-5-chloropyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
CID 25155654
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
7-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 66830273

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 66829999) is 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)NC(=O)CCC3)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is MUOPDVYCQGGQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-24-21(31)15-6-2-3-7-17(15)28-20-16(23)12-25-22(29-20)26-14-10-9-13-5-4-8-19(30)27-18(13)11-14/h2-3,6-7,9-12H,4-5,8H2,1H3,(H,24,31)(H,27,30)(H2,25,26,28,29).
What are the key properties of 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 436.90 g/mol, XLogP of 4.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 66829999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).