[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone

C21H21ClF3N5O2 — CID 155687481

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone (PubChem CID 155687481) has the molecular formula C21H21ClF3N5O2 and a molecular weight of 467.88 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-oxabicyclo[2.1.1]hexan-4-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-oxabicyclo[2.1.1]hexan-4-yl)methanone
• PubChem CID: 155687481
• Molecular Formula: C21H21ClF3N5O2
• Molecular Weight: 467.88 g/mol
• Exact Mass: 467.13
• IUPAC Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone
• SMILES: Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C24COC(C2)C4)CC3)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H21ClF3N5O2/c22-19-28-16-1-2-30(18(31)20-6-14(7-20)32-10-20)9-15(16)17(29-19)27-8-11-3-12(21(23,24)25)5-13(26)4-11/h3-5,14H,1-2,6-10,26H2,(H,27,28,29)
• InChIKey: TWIBUUFTALMHSX-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.88
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-oxabicyclo[2.1.1]hexan-4-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-oxabicyclo[2.1.1]hexan-4-yl)methanone (CID 155687481) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-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-oxabicyclo[2.1.1]hexan-4-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-oxabicyclo[2.1.1]hexan-4-yl)methanone is Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C24COC(C2)C4)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-oxabicyclo[2.1.1]hexan-4-yl)methanone?

The InChIKey is TWIBUUFTALMHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O2/c22-19-28-16-1-2-30(18(31)20-6-14(7-20)32-10-20)9-15(16)17(29-19)27-8-11-3-12(21(23,24)25)5-13(26)4-11/h3-5,14H,1-2,6-10,26H2,(H,27,28,29).

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-oxabicyclo[2.1.1]hexan-4-yl)methanone?

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-oxabicyclo[2.1.1]hexan-4-yl)methanone has a molecular weight of 467.88 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-oxabicyclo[2.1.1]hexan-4-yl)methanone is sourced from PubChem (CID 155687481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).