(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C27H34ClN5O3 — CID 129111150

About (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 129111150) has the molecular formula C27H34ClN5O3 and a molecular weight of 512.05 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 129111150
• Molecular Formula: C27H34ClN5O3
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.24
• IUPAC Name: (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: COCCN1CCCC(C)(C)c2ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(=O)O)[C@@H]5C=C[C@H]4C5)n3)cc21
• InChI: InChI=1S/C27H34ClN5O3/c1-27(2)9-4-10-33(11-12-36-3)21-14-18(7-8-19(21)27)30-26-29-15-20(28)24(32-26)31-23-17-6-5-16(13-17)22(23)25(34)35/h5-8,14-17,22-23H,4,9-13H2,1-3H3,(H,34,35)(H2,29,30,31,32)/t16-,17+,22+,23-/m1/s1
• InChIKey: FWFGYMPUDQRXCL-YHFSLCLQSA-N
• XLogP: 5.09
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 129111150) is (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COCCN1CCCC(C)(C)c2ccc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(=O)O)[C@@H]5C=C[C@H]4C5)n3)cc21.

What is the InChIKey of (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is FWFGYMPUDQRXCL-YHFSLCLQSA-N. The full InChI is InChI=1S/C27H34ClN5O3/c1-27(2)9-4-10-33(11-12-36-3)21-14-18(7-8-19(21)27)30-26-29-15-20(28)24(32-26)31-23-17-6-5-16(13-17)22(23)25(34)35/h5-8,14-17,22-23H,4,9-13H2,1-3H3,(H,34,35)(H2,29,30,31,32)/t16-,17+,22+,23-/m1/s1.

What are the key properties of (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 512.05 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-methoxyethyl)-5,5-dimethyl-3,4-dihydro-2H-1-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 129111150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).