N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide

C25H34ClF3N6O3S — CID 56666620

IUPACN-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide
SMILESCOCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(=O)(=O)CC(F)(F)F)n3)cc2CC1
InChIInChI=1S/C25H34ClF3N6O3S/c1-38-13-12-35-10-8-17-6-7-19(14-18(17)9-11-35)31-24-30-15-20(26)23(33-24)32-21-4-2-3-5-22(21)34-39(36,37)16-25(27,28)29/h6-7,14-15,21-22,34H,2-5,8-13,16H2,1H3,(H2,30,31,32,33)/t21-,22-/m1/s1
InChIKeyWHUMNDGRLJYAMI-FGZHOGPDSA-N
MW591.10 g/mol
LogP4.13
Rot. Bonds10

About N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide

N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 56666620) has the molecular formula C25H34ClF3N6O3S and a molecular weight of 591.10 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID56666620
Molecular FormulaC25H34ClF3N6O3S
Molecular Weight591.10 g/mol
Exact Mass590.21
IUPAC NameN-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide
SMILESCOCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(=O)(=O)CC(F)(F)F)n3)cc2CC1
InChIInChI=1S/C25H34ClF3N6O3S/c1-38-13-12-35-10-8-17-6-7-19(14-18(17)9-11-35)31-24-30-15-20(26)23(33-24)32-21-4-2-3-5-22(21)34-39(36,37)16-25(27,28)29/h6-7,14-15,21-22,34H,2-5,8-13,16H2,1H3,(H2,30,31,32,33)/t21-,22-/m1/s1
InChIKeyWHUMNDGRLJYAMI-FGZHOGPDSA-N
XLogP4.13
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.10
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide (CID 56666620) is N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide is COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NS(=O)(=O)CC(F)(F)F)n3)cc2CC1.
What is the InChIKey of N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is WHUMNDGRLJYAMI-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H34ClF3N6O3S/c1-38-13-12-35-10-8-17-6-7-19(14-18(17)9-11-35)31-24-30-15-20(26)23(33-24)32-21-4-2-3-5-22(21)34-39(36,37)16-25(27,28)29/h6-7,14-15,21-22,34H,2-5,8-13,16H2,1H3,(H2,30,31,32,33)/t21-,22-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide?
N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 591.10 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 56666620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).