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

C24H30ClF3N6O — CID 56663171

IUPACN-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)C(F)(F)F)n3)cc2CC1
InChIInChI=1S/C24H30ClF3N6O/c1-2-34-11-9-15-7-8-17(13-16(15)10-12-34)30-23-29-14-18(25)21(33-23)31-19-5-3-4-6-20(19)32-22(35)24(26,27)28/h7-8,13-14,19-20H,2-6,9-12H2,1H3,(H,32,35)(H2,29,30,31,33)/t19-,20-/m1/s1
InChIKeyMATHWQFCWXKDBA-WOJBJXKFSA-N
MW510.99 g/mol
LogP4.70
Rot. Bonds6

About N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-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-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 56663171) has the molecular formula C24H30ClF3N6O and a molecular weight of 510.99 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-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-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
PubChem CID56663171
Molecular FormulaC24H30ClF3N6O
Molecular Weight510.99 g/mol
Exact Mass510.21
IUPAC NameN-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4NC(=O)C(F)(F)F)n3)cc2CC1
InChIInChI=1S/C24H30ClF3N6O/c1-2-34-11-9-15-7-8-17(13-16(15)10-12-34)30-23-29-14-18(25)21(33-23)31-19-5-3-4-6-20(19)32-22(35)24(26,27)28/h7-8,13-14,19-20H,2-6,9-12H2,1H3,(H,32,35)(H2,29,30,31,33)/t19-,20-/m1/s1
InChIKeyMATHWQFCWXKDBA-WOJBJXKFSA-N
XLogP4.70
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.99
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-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-ethyl-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-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide (CID 56663171) is N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-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-ethyl-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-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide is CCN1CCc2ccc(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-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is MATHWQFCWXKDBA-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H30ClF3N6O/c1-2-34-11-9-15-7-8-17(13-16(15)10-12-34)30-23-29-14-18(25)21(33-23)31-19-5-3-4-6-20(19)32-22(35)24(26,27)28/h7-8,13-14,19-20H,2-6,9-12H2,1H3,(H,32,35)(H2,29,30,31,33)/t19-,20-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-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-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 510.99 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 56663171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).