[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone

C20H19ClF3N5O2 — CID 155686787

About [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone (PubChem CID 155686787) has the molecular formula C20H19ClF3N5O2 and a molecular weight of 453.85 g/mol. Its IUPAC name is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone.

Molecular Properties

• Compound Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone
• PubChem CID: 155686787
• Molecular Formula: C20H19ClF3N5O2
• Molecular Weight: 453.85 g/mol
• Exact Mass: 453.12
• IUPAC Name: [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone
• SMILES: Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2C4COCC42)C3)cc(C(F)(F)F)c1
• InChI: InChI=1S/C20H19ClF3N5O2/c21-19-27-15-6-29(18(30)16-13-7-31-8-14(13)16)5-12(15)17(28-19)26-4-9-1-10(20(22,23)24)3-11(25)2-9/h1-3,13-14,16H,4-8,25H2,(H,26,27,28)
• InChIKey: MYBOWBZDQPVNJD-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.85
LogP ≤ 5	3.08
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-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone?

The IUPAC name of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone (CID 155686787) is [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone.

What is the SMILES notation for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone?

The canonical SMILES for [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone is Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2C4COCC42)C3)cc(C(F)(F)F)c1.

What is the InChIKey of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone?

The InChIKey is MYBOWBZDQPVNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O2/c21-19-27-15-6-29(18(30)16-13-7-31-8-14(13)16)5-12(15)17(28-19)26-4-9-1-10(20(22,23)24)3-11(25)2-9/h1-3,13-14,16H,4-8,25H2,(H,26,27,28).

What are the key properties of [4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone?

[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone has a molecular weight of 453.85 g/mol, XLogP of 3.08, 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-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-oxabicyclo[3.1.0]hexan-6-yl)methanone is sourced from PubChem (CID 155686787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).