[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone

C22H25ClF3N5O3 — CID 155687064

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone (PubChem CID 155687064) has the molecular formula C22H25ClF3N5O3 and a molecular weight of 499.92 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone.

Molecular Properties

• Compound Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
• PubChem CID: 155687064
• Molecular Formula: C22H25ClF3N5O3
• Molecular Weight: 499.92 g/mol
• Exact Mass: 499.16
• IUPAC Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
• SMILES: COC1(C(=O)N2Cc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)CCOCC1
• InChI: InChI=1S/C22H25ClF3N5O3/c1-12(13-7-14(22(24,25)26)9-15(27)8-13)28-18-16-10-31(11-17(16)29-20(23)30-18)19(32)21(33-2)3-5-34-6-4-21/h7-9,12H,3-6,10-11,27H2,1-2H3,(H,28,29,30)/t12-/m1/s1
• InChIKey: HOBOGRTXXDLZIB-GFCCVEGCSA-N
• XLogP: 3.94
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.92
LogP ≤ 5	3.94
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 [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?

The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone (CID 155687064) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone.

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

The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone is COC1(C(=O)N2Cc3nc(Cl)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3C2)CCOCC1.

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

The InChIKey is HOBOGRTXXDLZIB-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H25ClF3N5O3/c1-12(13-7-14(22(24,25)26)9-15(27)8-13)28-18-16-10-31(11-17(16)29-20(23)30-18)19(32)21(33-2)3-5-34-6-4-21/h7-9,12H,3-6,10-11,27H2,1-2H3,(H,28,29,30)/t12-/m1/s1.

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

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone has a molecular weight of 499.92 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone is sourced from PubChem (CID 155687064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).