[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone

C21H20ClF3N6O2 — CID 155687475

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone (PubChem CID 155687475) has the molecular formula C21H20ClF3N6O2 and a molecular weight of 480.88 g/mol. Its IUPAC name is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone
• PubChem CID: 155687475
• Molecular Formula: C21H20ClF3N6O2
• Molecular Weight: 480.88 g/mol
• Exact Mass: 480.13
• IUPAC Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone
• SMILES: Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2=CCONC=C2)CC3)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H20ClF3N6O2/c22-20-29-17-2-5-31(19(32)13-1-4-28-33-6-3-13)11-16(17)18(30-20)27-10-12-7-14(21(23,24)25)9-15(26)8-12/h1,3-4,7-9,28H,2,5-6,10-11,26H2,(H,27,29,30)
• InChIKey: PMRWLGAYZQBWND-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 105.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.88
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone?

The IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone (CID 155687475) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone.

What is the SMILES notation for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone?

The canonical SMILES for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone is Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2=CCONC=C2)CC3)cc(C(F)(F)F)c1.

What is the InChIKey of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone?

The InChIKey is PMRWLGAYZQBWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N6O2/c22-20-29-17-2-5-31(19(32)13-1-4-28-33-6-3-13)11-16(17)18(30-20)27-10-12-7-14(21(23,24)25)9-15(26)8-12/h1,3-4,7-9,28H,2,5-6,10-11,26H2,(H,27,29,30).

What are the key properties of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone?

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone has a molecular weight of 480.88 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2,7-dihydrooxazepin-5-yl)methanone is sourced from PubChem (CID 155687475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).