3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C28H37ClN6O4 — CID 77193373

About 3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 77193373) has the molecular formula C28H37ClN6O4 and a molecular weight of 557.10 g/mol. Its IUPAC name is 3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 77193373
• Molecular Formula: C28H37ClN6O4
• Molecular Weight: 557.10 g/mol
• Exact Mass: 556.26
• IUPAC Name: 3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: COCC(COC)N1CCc2cc(Nc3ncc(Cl)c(NC4C5C=CC(C5)C4C(N)=O)n3)c(OC)cc2CC1
• InChI: InChI=1S/C28H37ClN6O4/c1-37-14-20(15-38-2)35-8-6-16-11-22(23(39-3)12-17(16)7-9-35)32-28-31-13-21(29)27(34-28)33-25-19-5-4-18(10-19)24(25)26(30)36/h4-5,11-13,18-20,24-25H,6-10,14-15H2,1-3H3,(H2,30,36)(H2,31,32,33,34)
• InChIKey: WPYLBRWNNONMDN-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 123.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.10
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 77193373) is 3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COCC(COC)N1CCc2cc(Nc3ncc(Cl)c(NC4C5C=CC(C5)C4C(N)=O)n3)c(OC)cc2CC1.

What is the InChIKey of 3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is WPYLBRWNNONMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O4/c1-37-14-20(15-38-2)35-8-6-16-11-22(23(39-3)12-17(16)7-9-35)32-28-31-13-21(29)27(34-28)33-25-19-5-4-18(10-19)24(25)26(30)36/h4-5,11-13,18-20,24-25H,6-10,14-15H2,1-3H3,(H2,30,36)(H2,31,32,33,34).

What are the key properties of 3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 557.10 g/mol, XLogP of 3.03, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-2-[[3-(1,3-dimethoxypropan-2-yl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 77193373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).