[7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate

C28H35F6N7O3 — CID 177284421

About [7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate

[7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate (PubChem CID 177284421) has the molecular formula C28H35F6N7O3 and a molecular weight of 631.62 g/mol. Its IUPAC name is [7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate.

Molecular Properties

• Compound Name: [7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate
• PubChem CID: 177284421
• Molecular Formula: C28H35F6N7O3
• Molecular Weight: 631.62 g/mol
• Exact Mass: 631.27
• IUPAC Name: [7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate
• SMILES: [H]/N=C(/OCc1nc(NCC(F)(F)F)c2c(n1)N(c1ccc(N3CCOCC3)cc1OC)CC2(C)C)N1CCC[C@@H]1C(F)(F)F
• InChI: InChI=1S/C28H35F6N7O3/c1-26(2)16-41(18-7-6-17(13-19(18)42-3)39-9-11-43-12-10-39)24-22(26)23(36-15-27(29,30)31)37-21(38-24)14-44-25(35)40-8-4-5-20(40)28(32,33)34/h6-7,13,20,35H,4-5,8-12,14-16H2,1-3H3,(H,36,37,38)/b35-25+/t20-/m1/s1
• InChIKey: IOPJEXNCQUKHDR-LVPPHWLSSA-N
• XLogP: 5.20
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate?

The IUPAC name of [7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate (CID 177284421) is [7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate.

What is the SMILES notation for [7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate?

The canonical SMILES for [7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate is [H]/N=C(/OCc1nc(NCC(F)(F)F)c2c(n1)N(c1ccc(N3CCOCC3)cc1OC)CC2(C)C)N1CCC[C@@H]1C(F)(F)F.

What is the InChIKey of [7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate?

The InChIKey is IOPJEXNCQUKHDR-LVPPHWLSSA-N. The full InChI is InChI=1S/C28H35F6N7O3/c1-26(2)16-41(18-7-6-17(13-19(18)42-3)39-9-11-43-12-10-39)24-22(26)23(36-15-27(29,30)31)37-21(38-24)14-44-25(35)40-8-4-5-20(40)28(32,33)34/h6-7,13,20,35H,4-5,8-12,14-16H2,1-3H3,(H,36,37,38)/b35-25+/t20-/m1/s1.

What are the key properties of [7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate?

[7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate has a molecular weight of 631.62 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate is sourced from PubChem (CID 177284421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).