2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

C25H27F3N6O — CID 66830346

IUPAC2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCCN1CCc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4C(=O)NC)n3)cc2CC1
InChIInChI=1S/C25H27F3N6O/c1-3-34-12-10-16-8-9-18(14-17(16)11-13-34)31-24-30-15-20(25(26,27)28)22(33-24)32-21-7-5-4-6-19(21)23(35)29-2/h4-9,14-15H,3,10-13H2,1-2H3,(H,29,35)(H2,30,31,32,33)
InChIKeyLCZZYSWCWOPRDY-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.76
Rot. Bonds6

About 2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 66830346) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID66830346
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCCN1CCc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4C(=O)NC)n3)cc2CC1
InChIInChI=1S/C25H27F3N6O/c1-3-34-12-10-16-8-9-18(14-17(16)11-13-34)31-24-30-15-20(25(26,27)28)22(33-24)32-21-7-5-4-6-19(21)23(35)29-2/h4-9,14-15H,3,10-13H2,1-2H3,(H,29,35)(H2,30,31,32,33)
InChIKeyLCZZYSWCWOPRDY-UHFFFAOYSA-N
XLogP4.76
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872557
2-[[2-[4-[bis(2-methoxyethoxy)phosphorylmethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292955
[hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480041
[fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480577
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-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 177474003
2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292991
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-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 66830286
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-cyclopropylbenzamide
CID 66830697
tert-butyl N-[2-[7-[[5-methyl-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]carbamate
CID 156831601

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 66830346) is 2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is CCN1CCc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4C(=O)NC)n3)cc2CC1.
What is the InChIKey of 2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is LCZZYSWCWOPRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-3-34-12-10-16-8-9-18(14-17(16)11-13-34)31-24-30-15-20(25(26,27)28)22(33-24)32-21-7-5-4-6-19(21)23(35)29-2/h4-9,14-15H,3,10-13H2,1-2H3,(H,29,35)(H2,30,31,32,33).
What are the key properties of 2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 484.53 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 66830346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).