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

C24H25ClN6O2 — CID 67263689

IUPAC2-[[5-chloro-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N,3,5-trimethylbenzamide
SMILESCNC(=O)c1cc(C)cc(C)c1Nc1nc(Nc2ccc3c(c2)CCNC(=O)C3)ncc1Cl
InChIInChI=1S/C24H25ClN6O2/c1-13-8-14(2)21(18(9-13)23(33)26-3)30-22-19(25)12-28-24(31-22)29-17-5-4-15-11-20(32)27-7-6-16(15)10-17/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,26,33)(H,27,32)(H2,28,29,30,31)
InChIKeyAMGBSWBTQJYXOB-UHFFFAOYSA-N
MW464.96 g/mol
LogP3.81
Rot. Bonds5

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

2-[[5-chloro-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N,3,5-trimethylbenzamide (PubChem CID 67263689) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N,3,5-trimethylbenzamide
PubChem CID67263689
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC Name2-[[5-chloro-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N,3,5-trimethylbenzamide
SMILESCNC(=O)c1cc(C)cc(C)c1Nc1nc(Nc2ccc3c(c2)CCNC(=O)C3)ncc1Cl
InChIInChI=1S/C24H25ClN6O2/c1-13-8-14(2)21(18(9-13)23(33)26-3)30-22-19(25)12-28-24(31-22)29-17-5-4-15-11-20(32)27-7-6-16(15)10-17/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,26,33)(H,27,32)(H2,28,29,30,31)
InChIKeyAMGBSWBTQJYXOB-UHFFFAOYSA-N
XLogP3.81
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[5-chloro-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N,3,5-trimethylbenzamide 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-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
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-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3,5-difluoro-N-methylbenzamide
CID 66830020
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
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-[(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
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-[(5,5-dimethyl-2-oxo-1-propan-2-yl-3,4-dihydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
CID 53322608
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-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830512

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N,3,5-trimethylbenzamide?
The IUPAC name of 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) is 2-[[5-chloro-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N,3,5-trimethylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N,3,5-trimethylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N,3,5-trimethylbenzamide is CNC(=O)c1cc(C)cc(C)c1Nc1nc(Nc2ccc3c(c2)CCNC(=O)C3)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N,3,5-trimethylbenzamide?
The InChIKey is AMGBSWBTQJYXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-13-8-14(2)21(18(9-13)23(33)26-3)30-22-19(25)12-28-24(31-22)29-17-5-4-15-11-20(32)27-7-6-16(15)10-17/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,26,33)(H,27,32)(H2,28,29,30,31).
What are the key properties of 2-[[5-chloro-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N,3,5-trimethylbenzamide?
2-[[5-chloro-2-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N,3,5-trimethylbenzamide has a molecular weight of 464.96 g/mol, XLogP of 3.81, 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-[(4-oxo-1,2,3,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 67263689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).