2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

C22H22ClN7O2 — CID 66830178

IUPAC2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CNC(=O)CCN3)ncc1Cl
InChIInChI=1S/C22H22ClN7O2/c1-24-21(32)15-4-2-3-5-18(15)29-20-16(23)12-27-22(30-20)28-14-6-7-17-13(10-14)11-26-19(31)8-9-25-17/h2-7,10,12,25H,8-9,11H2,1H3,(H,24,32)(H,26,31)(H2,27,28,29,30)
InChIKeyFKSJONLBUCHCIC-UHFFFAOYSA-N
MW451.92 g/mol
LogP3.41
Rot. Bonds5

About 2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 66830178) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID66830178
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC Name2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CNC(=O)CCN3)ncc1Cl
InChIInChI=1S/C22H22ClN7O2/c1-24-21(32)15-4-2-3-5-18(15)29-20-16(23)12-27-22(30-20)28-14-6-7-17-13(10-14)11-26-19(31)8-9-25-17/h2-7,10,12,25H,8-9,11H2,1H3,(H,24,32)(H,26,31)(H2,27,28,29,30)
InChIKeyFKSJONLBUCHCIC-UHFFFAOYSA-N
XLogP3.41
TPSA120.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

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-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-[(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-[(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-[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-[(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-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N,3,5-trimethylbenzamide
CID 67263689
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
1-acetyl-8-amino-2,3,5,6-tetrahydro-1,5-benzodiazocin-4-one;2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylbenzamide
CID 87330158

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 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) is 2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CNC(=O)CCN3)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is FKSJONLBUCHCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-24-21(32)15-4-2-3-5-18(15)29-20-16(23)12-27-22(30-20)28-14-6-7-17-13(10-14)11-26-19(31)8-9-25-17/h2-7,10,12,25H,8-9,11H2,1H3,(H,24,32)(H,26,31)(H2,27,28,29,30).
What are the key properties of 2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 451.92 g/mol, XLogP of 3.41, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 66830178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).