1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C22H22ClF4N5O2 — CID 156843538

About 1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 156843538) has the molecular formula C22H22ClF4N5O2 and a molecular weight of 499.90 g/mol. Its IUPAC name is 1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 156843538
• Molecular Formula: C22H22ClF4N5O2
• Molecular Weight: 499.90 g/mol
• Exact Mass: 499.14
• IUPAC Name: 1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)CC1
• InChI: InChI=1S/C22H22ClF4N5O2/c1-13(24)20(33)32-7-5-31(6-8-32)19-16-11-30(12-18(16)28-21(29-19)34-2)10-14-9-15(23)3-4-17(14)22(25,26)27/h3-4,9H,1,5-8,10-12H2,2H3
• InChIKey: YCTQOMLVWBOYMM-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.90
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 156843538) is 1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)CC1.

What is the InChIKey of 1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is YCTQOMLVWBOYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N5O2/c1-13(24)20(33)32-7-5-31(6-8-32)19-16-11-30(12-18(16)28-21(29-19)34-2)10-14-9-15(23)3-4-17(14)22(25,26)27/h3-4,9H,1,5-8,10-12H2,2H3.

What are the key properties of 1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 499.90 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 156843538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).