1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid

C27H39ClN6O5S — CID 87330278

About 1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid

1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid (PubChem CID 87330278) has the molecular formula C27H39ClN6O5S and a molecular weight of 595.17 g/mol. Its IUPAC name is 1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid
• PubChem CID: 87330278
• Molecular Formula: C27H39ClN6O5S
• Molecular Weight: 595.17 g/mol
• Exact Mass: 594.24
• IUPAC Name: 1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid
• SMILES: COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@]4(CC(C)S(=O)(=O)O)C(N)=O)n3)cc2CC1
• InChI: InChI=1S/C27H39ClN6O5S/c1-18(40(36,37)38)16-27(25(29)35)10-4-3-5-23(27)32-24-22(28)17-30-26(33-24)31-21-7-6-19-8-11-34(13-14-39-2)12-9-20(19)15-21/h6-7,15,17-18,23H,3-5,8-14,16H2,1-2H3,(H2,29,35)(H,36,37,38)(H2,30,31,32,33)/t18?,23-,27-/m1/s1
• InChIKey: AXGSNYPEEFXQMP-HJWKCDTESA-N
• XLogP: 3.41
• TPSA: 159.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.17
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid?

The IUPAC name of 1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid (CID 87330278) is 1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid.

What is the SMILES notation for 1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid?

The canonical SMILES for 1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid is COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@]4(CC(C)S(=O)(=O)O)C(N)=O)n3)cc2CC1.

What is the InChIKey of 1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid?

The InChIKey is AXGSNYPEEFXQMP-HJWKCDTESA-N. The full InChI is InChI=1S/C27H39ClN6O5S/c1-18(40(36,37)38)16-27(25(29)35)10-4-3-5-23(27)32-24-22(28)17-30-26(33-24)31-21-7-6-19-8-11-34(13-14-39-2)12-9-20(19)15-21/h6-7,15,17-18,23H,3-5,8-14,16H2,1-2H3,(H2,29,35)(H,36,37,38)(H2,30,31,32,33)/t18?,23-,27-/m1/s1.

What are the key properties of 1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid?

1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid has a molecular weight of 595.17 g/mol, XLogP of 3.41, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R)-1-carbamoyl-2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]propane-2-sulfonic acid is sourced from PubChem (CID 87330278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).