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

C25H27ClN6O — CID 87458013

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

3-[[5-chloro-2-[(3-prop-2-ynyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 87458013) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is 3-[[5-chloro-2-[(3-prop-2-ynyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-chloro-2-[(3-prop-2-ynyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 87458013
• Molecular Formula: C25H27ClN6O
• Molecular Weight: 462.99 g/mol
• Exact Mass: 462.19
• IUPAC Name: 3-[[5-chloro-2-[(3-prop-2-ynyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: C#CCN1CCc2ccc(Nc3ncc(Cl)c(NC4C5C=CC(C5)C4C(N)=O)n3)cc2CC1
• InChI: InChI=1S/C25H27ClN6O/c1-2-9-32-10-7-15-5-6-19(13-16(15)8-11-32)29-25-28-14-20(26)24(31-25)30-22-18-4-3-17(12-18)21(22)23(27)33/h1,3-6,13-14,17-18,21-22H,7-12H2,(H2,27,33)(H2,28,29,30,31)
• InChIKey: KDPFQCMMBHJWDH-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 96.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.99
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[5-chloro-2-[(3-prop-2-ynyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 87458013) is 3-[[5-chloro-2-[(3-prop-2-ynyl-1,2,4,5-tetrahydro-3-benzazepin-7-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-prop-2-ynyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[5-chloro-2-[(3-prop-2-ynyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is C#CCN1CCc2ccc(Nc3ncc(Cl)c(NC4C5C=CC(C5)C4C(N)=O)n3)cc2CC1.

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

The InChIKey is KDPFQCMMBHJWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O/c1-2-9-32-10-7-15-5-6-19(13-16(15)8-11-32)29-25-28-14-20(26)24(31-25)30-22-18-4-3-17(12-18)21(22)23(27)33/h1,3-6,13-14,17-18,21-22H,7-12H2,(H2,27,33)(H2,28,29,30,31).

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

3-[[5-chloro-2-[(3-prop-2-ynyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 462.99 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-2-[(3-prop-2-ynyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 87458013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).