1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxy-2-(oxolan-3-yl)ethanone

C21H23ClF3N5O3 — CID 155686887

About 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxy-2-(oxolan-3-yl)ethanone

1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxy-2-(oxolan-3-yl)ethanone (PubChem CID 155686887) has the molecular formula C21H23ClF3N5O3 and a molecular weight of 485.89 g/mol. Its IUPAC name is 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxy-2-(oxolan-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxy-2-(oxolan-3-yl)ethanone
• PubChem CID: 155686887
• Molecular Formula: C21H23ClF3N5O3
• Molecular Weight: 485.89 g/mol
• Exact Mass: 485.14
• IUPAC Name: 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxy-2-(oxolan-3-yl)ethanone
• SMILES: COC(C(=O)N1Cc2nc(Cl)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2C1)C1CCOC1
• InChI: InChI=1S/C21H23ClF3N5O3/c1-32-17(12-2-3-33-10-12)19(31)30-8-15-16(9-30)28-20(22)29-18(15)27-7-11-4-13(21(23,24)25)6-14(26)5-11/h4-6,12,17H,2-3,7-10,26H2,1H3,(H,27,28,29)
• InChIKey: RVLIKWIFDPKXIV-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.89
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
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 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxy-2-(oxolan-3-yl)ethanone?

The IUPAC name of 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxy-2-(oxolan-3-yl)ethanone (CID 155686887) is 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxy-2-(oxolan-3-yl)ethanone.

What is the SMILES notation for 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxy-2-(oxolan-3-yl)ethanone?

The canonical SMILES for 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxy-2-(oxolan-3-yl)ethanone is COC(C(=O)N1Cc2nc(Cl)nc(NCc3cc(N)cc(C(F)(F)F)c3)c2C1)C1CCOC1.

What is the InChIKey of 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxy-2-(oxolan-3-yl)ethanone?

The InChIKey is RVLIKWIFDPKXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O3/c1-32-17(12-2-3-33-10-12)19(31)30-8-15-16(9-30)28-20(22)29-18(15)27-7-11-4-13(21(23,24)25)6-14(26)5-11/h4-6,12,17H,2-3,7-10,26H2,1H3,(H,27,28,29).

What are the key properties of 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxy-2-(oxolan-3-yl)ethanone?

1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxy-2-(oxolan-3-yl)ethanone has a molecular weight of 485.89 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxy-2-(oxolan-3-yl)ethanone is sourced from PubChem (CID 155686887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).