(1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C23H25ClN6O2 — CID 67264670

About (1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 67264670) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 67264670
• Molecular Formula: C23H25ClN6O2
• Molecular Weight: 452.95 g/mol
• Exact Mass: 452.17
• IUPAC Name: (1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(N[C@@H]4[C@H](C(N)=O)[C@H]5C=C[C@@H]4C5)n3)ccc21
• InChI: InChI=1S/C23H25ClN6O2/c1-30-17-8-7-15(10-12(17)3-2-4-18(30)31)27-23-26-11-16(24)22(29-23)28-20-14-6-5-13(9-14)19(20)21(25)32/h5-8,10-11,13-14,19-20H,2-4,9H2,1H3,(H2,25,32)(H2,26,27,28,29)/t13-,14+,19+,20-/m0/s1
• InChIKey: AHLIOYKRAKANRB-SMHQJORMSA-N
• XLogP: 3.26
• TPSA: 113.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.95
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of (1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 67264670) is (1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for (1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for (1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(N[C@@H]4[C@H](C(N)=O)[C@H]5C=C[C@@H]4C5)n3)ccc21.

What is the InChIKey of (1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is AHLIOYKRAKANRB-SMHQJORMSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-30-17-8-7-15(10-12(17)3-2-4-18(30)31)27-23-26-11-16(24)22(29-23)28-20-14-6-5-13(9-14)19(20)21(25)32/h5-8,10-11,13-14,19-20H,2-4,9H2,1H3,(H2,25,32)(H2,26,27,28,29)/t13-,14+,19+,20-/m0/s1.

What are the key properties of (1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

(1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 452.95 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S,4S)-3-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 67264670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).