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-trifluoroacetamide

C25H32ClF3N6O2 — CID 56663172

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-trifluoroacetamide
SMILESCOCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)C(F)(F)F)n3)cc2CC1
InChIInChI=1S/C25H32ClF3N6O2/c1-37-13-12-35-10-8-16-6-7-18(14-17(16)9-11-35)31-24-30-15-19(26)22(34-24)32-20-4-2-3-5-21(20)33-23(36)25(27,28)29/h6-7,14-15,20-21H,2-5,8-13H2,1H3,(H,33,36)(H2,30,31,32,34)/t20-,21-/m1/s1
InChIKeyCTOIWJDYNIQZEG-NHCUHLMSSA-N
MW541.02 g/mol
LogP4.32
Rot. Bonds8

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-trifluoroacetamide

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-trifluoroacetamide (PubChem CID 56663172) has the molecular formula C25H32ClF3N6O2 and a molecular weight of 541.02 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-trifluoroacetamide.

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-trifluoroacetamide
PubChem CID56663172
Molecular FormulaC25H32ClF3N6O2
Molecular Weight541.02 g/mol
Exact Mass540.22
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-trifluoroacetamide
SMILESCOCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)C(F)(F)F)n3)cc2CC1
InChIInChI=1S/C25H32ClF3N6O2/c1-37-13-12-35-10-8-16-6-7-18(14-17(16)9-11-35)31-24-30-15-19(26)22(34-24)32-20-4-2-3-5-21(20)33-23(36)25(27,28)29/h6-7,14-15,20-21H,2-5,8-13H2,1H3,(H,33,36)(H2,30,31,32,34)/t20-,21-/m1/s1
InChIKeyCTOIWJDYNIQZEG-NHCUHLMSSA-N
XLogP4.32
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.02
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-trifluoroacetamide 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-trifluoroacetamide?
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-trifluoroacetamide (CID 56663172) 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-trifluoroacetamide.
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-trifluoroacetamide?
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-trifluoroacetamide is COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)C(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-trifluoroacetamide?
The InChIKey is CTOIWJDYNIQZEG-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H32ClF3N6O2/c1-37-13-12-35-10-8-16-6-7-18(14-17(16)9-11-35)31-24-30-15-19(26)22(34-24)32-20-4-2-3-5-21(20)33-23(36)25(27,28)29/h6-7,14-15,20-21H,2-5,8-13H2,1H3,(H,33,36)(H2,30,31,32,34)/t20-,21-/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-trifluoroacetamide?
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-trifluoroacetamide has a molecular weight of 541.02 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-trifluoroacetamide is sourced from PubChem (CID 56663172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).