2-[8-[[5-chloro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide

C29H36ClN7O3 — CID 53317353

About 2-[8-[[5-chloro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide

2-[8-[[5-chloro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide (PubChem CID 53317353) has the molecular formula C29H36ClN7O3 and a molecular weight of 566.11 g/mol. Its IUPAC name is 2-[8-[[5-chloro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[8-[[5-chloro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
• PubChem CID: 53317353
• Molecular Formula: C29H36ClN7O3
• Molecular Weight: 566.11 g/mol
• Exact Mass: 565.26
• IUPAC Name: 2-[8-[[5-chloro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3)n1)CCN(CC(=O)N(C)C)CC2
• InChI: InChI=1S/C29H36ClN7O3/c1-35(2)27(38)19-36-10-8-20-16-25(26(39-3)17-21(20)9-11-36)33-29-31-18-24(30)28(34-29)32-22-4-6-23(7-5-22)37-12-14-40-15-13-37/h4-7,16-18H,8-15,19H2,1-3H3,(H2,31,32,33,34)
• InChIKey: LUDLTMLKZHXLBG-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.11
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[5-chloro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[8-[[5-chloro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide (CID 53317353) is 2-[8-[[5-chloro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[8-[[5-chloro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[8-[[5-chloro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3)n1)CCN(CC(=O)N(C)C)CC2.

What is the InChIKey of 2-[8-[[5-chloro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?

The InChIKey is LUDLTMLKZHXLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O3/c1-35(2)27(38)19-36-10-8-20-16-25(26(39-3)17-21(20)9-11-36)33-29-31-18-24(30)28(34-29)32-22-4-6-23(7-5-22)37-12-14-40-15-13-37/h4-7,16-18H,8-15,19H2,1-3H3,(H2,31,32,33,34).

What are the key properties of 2-[8-[[5-chloro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?

2-[8-[[5-chloro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide has a molecular weight of 566.11 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[[5-chloro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 53317353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).