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

C24H25ClN6O2 — CID 53321285

IUPAC2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)(C)CCC(=O)N3)ncc1Cl
InChIInChI=1S/C24H25ClN6O2/c1-24(2)11-10-20(32)29-19-9-8-14(12-16(19)24)28-23-27-13-17(25)21(31-23)30-18-7-5-4-6-15(18)22(33)26-3/h4-9,12-13H,10-11H2,1-3H3,(H,26,33)(H,29,32)(H2,27,28,30,31)
InChIKeyFVAJHBVTGUIFMD-UHFFFAOYSA-N
MW464.96 g/mol
LogP4.99
Rot. Bonds5

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

2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 53321285) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID53321285
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC Name2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)(C)CCC(=O)N3)ncc1Cl
InChIInChI=1S/C24H25ClN6O2/c1-24(2)11-10-20(32)29-19-9-8-14(12-16(19)24)28-23-27-13-17(25)21(31-23)30-18-7-5-4-6-15(18)22(33)26-3/h4-9,12-13H,10-11H2,1-3H3,(H,26,33)(H,29,32)(H2,27,28,30,31)
InChIKeyFVAJHBVTGUIFMD-UHFFFAOYSA-N
XLogP4.99
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 ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 53321285) is 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)C(C)(C)CCC(=O)N3)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is FVAJHBVTGUIFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-24(2)11-10-20(32)29-19-9-8-14(12-16(19)24)28-23-27-13-17(25)21(31-23)30-18-7-5-4-6-15(18)22(33)26-3/h4-9,12-13H,10-11H2,1-3H3,(H,26,33)(H,29,32)(H2,27,28,30,31).
What are the key properties of 2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 464.96 g/mol, XLogP of 4.99, 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-[(5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 53321285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).