[2-(difluoromethyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

C21H21F5N6O4 — CID 155687528

About [2-(difluoromethyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

[2-(difluoromethyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 155687528) has the molecular formula C21H21F5N6O4 and a molecular weight of 516.43 g/mol. Its IUPAC name is [2-(difluoromethyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [2-(difluoromethyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
• PubChem CID: 155687528
• Molecular Formula: C21H21F5N6O4
• Molecular Weight: 516.43 g/mol
• Exact Mass: 516.15
• IUPAC Name: [2-(difluoromethyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
• SMILES: C[C@@H](Nc1nc(C(F)F)nc2c1CN(C(=O)N1CCOCC1)C2)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H21F5N6O4/c1-11(12-6-13(21(24,25)26)8-14(7-12)32(34)35)27-18-15-9-31(20(33)30-2-4-36-5-3-30)10-16(15)28-19(29-18)17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H,27,28,29)/t11-/m1/s1
• InChIKey: NMMTVZFHCNJMLN-LLVKDONJSA-N
• XLogP: 4.28
• TPSA: 113.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?

The IUPAC name of [2-(difluoromethyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 155687528) is [2-(difluoromethyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

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

The canonical SMILES for [2-(difluoromethyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is C[C@@H](Nc1nc(C(F)F)nc2c1CN(C(=O)N1CCOCC1)C2)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.

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

The InChIKey is NMMTVZFHCNJMLN-LLVKDONJSA-N. The full InChI is InChI=1S/C21H21F5N6O4/c1-11(12-6-13(21(24,25)26)8-14(7-12)32(34)35)27-18-15-9-31(20(33)30-2-4-36-5-3-30)10-16(15)28-19(29-18)17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H,27,28,29)/t11-/m1/s1.

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

[2-(difluoromethyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 516.43 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(difluoromethyl)-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155687528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).