oxan-4-yl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C21H23ClF3N5O3 — CID 155686765

About oxan-4-yl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

oxan-4-yl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 155686765) has the molecular formula C21H23ClF3N5O3 and a molecular weight of 485.89 g/mol. Its IUPAC name is oxan-4-yl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: oxan-4-yl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• PubChem CID: 155686765
• Molecular Formula: C21H23ClF3N5O3
• Molecular Weight: 485.89 g/mol
• Exact Mass: 485.14
• IUPAC Name: oxan-4-yl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)OC1CCOCC1)C2)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H23ClF3N5O3/c1-11(12-6-13(21(23,24)25)8-14(26)7-12)27-18-16-9-30(10-17(16)28-19(22)29-18)20(31)33-15-2-4-32-5-3-15/h6-8,11,15H,2-5,9-10,26H2,1H3,(H,27,28,29)/t11-/m1/s1
• InChIKey: KHGAFGMWOPVWSM-LLVKDONJSA-N
• XLogP: 4.54
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.89
LogP ≤ 5	4.54
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 oxan-4-yl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The IUPAC name of oxan-4-yl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 155686765) is oxan-4-yl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

What is the SMILES notation for oxan-4-yl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The canonical SMILES for oxan-4-yl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is C[C@@H](Nc1nc(Cl)nc2c1CN(C(=O)OC1CCOCC1)C2)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of oxan-4-yl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The InChIKey is KHGAFGMWOPVWSM-LLVKDONJSA-N. The full InChI is InChI=1S/C21H23ClF3N5O3/c1-11(12-6-13(21(23,24)25)8-14(26)7-12)27-18-16-9-30(10-17(16)28-19(22)29-18)20(31)33-15-2-4-32-5-3-15/h6-8,11,15H,2-5,9-10,26H2,1H3,(H,27,28,29)/t11-/m1/s1.

What are the key properties of oxan-4-yl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

oxan-4-yl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 485.89 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 155686765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).