3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

C25H32ClN5O3 — CID 123898196

About 3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 123898196) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is 3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 123898196
• Molecular Formula: C25H32ClN5O3
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.22
• IUPAC Name: 3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: COCCN1CCc2ccc(Nc3ncc(Cl)c(NC4C5CCC(C5)C4C(=O)O)n3)cc2CC1
• InChI: InChI=1S/C25H32ClN5O3/c1-34-11-10-31-8-6-15-4-5-19(13-16(15)7-9-31)28-25-27-14-20(26)23(30-25)29-22-18-3-2-17(12-18)21(22)24(32)33/h4-5,13-14,17-18,21-22H,2-3,6-12H2,1H3,(H,32,33)(H2,27,28,29,30)
• InChIKey: YTGORJOQVSLMDG-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 123898196) is 3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is COCCN1CCc2ccc(Nc3ncc(Cl)c(NC4C5CCC(C5)C4C(=O)O)n3)cc2CC1.

What is the InChIKey of 3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is YTGORJOQVSLMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-34-11-10-31-8-6-15-4-5-19(13-16(15)7-9-31)28-25-27-14-20(26)23(30-25)29-22-18-3-2-17(12-18)21(22)24(32)33/h4-5,13-14,17-18,21-22H,2-3,6-12H2,1H3,(H,32,33)(H2,27,28,29,30).

What are the key properties of 3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid?

3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 486.02 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 123898196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).