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

C26H32ClN7O3 — CID 66830097

About 3-[[5-chloro-2-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-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-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-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 66830097) has the molecular formula C26H32ClN7O3 and a molecular weight of 526.04 g/mol. Its IUPAC name is 3-[[5-chloro-2-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-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-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-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: 66830097
• Molecular Formula: C26H32ClN7O3
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.23
• IUPAC Name: 3-[[5-chloro-2-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: CNC(=O)CN1CCc2cc(Nc3ncc(Cl)c(NC4C5C=CC(C5)C4C(N)=O)n3)c(OC)cc2CC1
• InChI: InChI=1S/C26H32ClN7O3/c1-29-21(35)13-34-7-5-14-10-19(20(37-2)11-15(14)6-8-34)31-26-30-12-18(27)25(33-26)32-23-17-4-3-16(9-17)22(23)24(28)36/h3-4,10-12,16-17,22-23H,5-9,13H2,1-2H3,(H2,28,36)(H,29,35)(H2,30,31,32,33)
• InChIKey: UTEODUYOLRTRBQ-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 134.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-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-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 66830097) is 3-[[5-chloro-2-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-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-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-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-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CNC(=O)CN1CCc2cc(Nc3ncc(Cl)c(NC4C5C=CC(C5)C4C(N)=O)n3)c(OC)cc2CC1.

What is the InChIKey of 3-[[5-chloro-2-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-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 UTEODUYOLRTRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O3/c1-29-21(35)13-34-7-5-14-10-19(20(37-2)11-15(14)6-8-34)31-26-30-12-18(27)25(33-26)32-23-17-4-3-16(9-17)22(23)24(28)36/h3-4,10-12,16-17,22-23H,5-9,13H2,1-2H3,(H2,28,36)(H,29,35)(H2,30,31,32,33).

What are the key properties of 3-[[5-chloro-2-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-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-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-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 526.04 g/mol, XLogP of 2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-2-[[7-methoxy-3-[2-(methylamino)-2-oxoethyl]-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 66830097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).