[2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone

C23H27F3N6O6 — CID 166476254

About [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone

[2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone (PubChem CID 166476254) has the molecular formula C23H27F3N6O6 and a molecular weight of 540.50 g/mol. Its IUPAC name is [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone.

Molecular Properties

• Compound Name: [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
• PubChem CID: 166476254
• Molecular Formula: C23H27F3N6O6
• Molecular Weight: 540.50 g/mol
• Exact Mass: 540.19
• IUPAC Name: [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
• SMILES: COC1(C(=O)N2Cc3nc(NCCO)nc(NCc4cc([N+](=O)[O-])cc(C(F)(F)F)c4)c3C2)CCOCC1
• InChI: InChI=1S/C23H27F3N6O6/c1-37-22(2-6-38-7-3-22)20(34)31-12-17-18(13-31)29-21(27-4-5-33)30-19(17)28-11-14-8-15(23(24,25)26)10-16(9-14)32(35)36/h8-10,33H,2-7,11-13H2,1H3,(H2,27,28,29,30)
• InChIKey: XZIGEWFCNJTCAR-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 151.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.50
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?

The IUPAC name of [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone (CID 166476254) is [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone.

What is the SMILES notation for [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?

The canonical SMILES for [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone is COC1(C(=O)N2Cc3nc(NCCO)nc(NCc4cc([N+](=O)[O-])cc(C(F)(F)F)c4)c3C2)CCOCC1.

What is the InChIKey of [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?

The InChIKey is XZIGEWFCNJTCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O6/c1-37-22(2-6-38-7-3-22)20(34)31-12-17-18(13-31)29-21(27-4-5-33)30-19(17)28-11-14-8-15(23(24,25)26)10-16(9-14)32(35)36/h8-10,33H,2-7,11-13H2,1H3,(H2,27,28,29,30).

What are the key properties of [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?

[2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone has a molecular weight of 540.50 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-hydroxyethylamino)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone is sourced from PubChem (CID 166476254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).