[4-(cyclopropylamino)-7-(4-fluoro-2-methoxyphenyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate

C25H30F4N6O2 — CID 177284747

About [4-(cyclopropylamino)-7-(4-fluoro-2-methoxyphenyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate

[4-(cyclopropylamino)-7-(4-fluoro-2-methoxyphenyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate (PubChem CID 177284747) has the molecular formula C25H30F4N6O2 and a molecular weight of 522.55 g/mol. Its IUPAC name is [4-(cyclopropylamino)-7-(4-fluoro-2-methoxyphenyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate.

Molecular Properties

• Compound Name: [4-(cyclopropylamino)-7-(4-fluoro-2-methoxyphenyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate
• PubChem CID: 177284747
• Molecular Formula: C25H30F4N6O2
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.24
• IUPAC Name: [4-(cyclopropylamino)-7-(4-fluoro-2-methoxyphenyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate
• SMILES: [H]/N=C(/OCc1nc(NC2CC2)c2c(n1)N(c1ccc(F)cc1OC)CC2(C)C)N1CCC[C@@H]1C(F)(F)F
• InChI: InChI=1S/C25H30F4N6O2/c1-24(2)13-35(16-9-6-14(26)11-17(16)36-3)22-20(24)21(31-15-7-8-15)32-19(33-22)12-37-23(30)34-10-4-5-18(34)25(27,28)29/h6,9,11,15,18,30H,4-5,7-8,10,12-13H2,1-3H3,(H,31,32,33)/b30-23+/t18-/m1/s1
• InChIKey: WFIMJFLECPXJDA-XNDYFRORSA-N
• XLogP: 5.11
• TPSA: 86.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [4-(cyclopropylamino)-7-(4-fluoro-2-methoxyphenyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate?

The IUPAC name of [4-(cyclopropylamino)-7-(4-fluoro-2-methoxyphenyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate (CID 177284747) is [4-(cyclopropylamino)-7-(4-fluoro-2-methoxyphenyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate.

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

The canonical SMILES for [4-(cyclopropylamino)-7-(4-fluoro-2-methoxyphenyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate is [H]/N=C(/OCc1nc(NC2CC2)c2c(n1)N(c1ccc(F)cc1OC)CC2(C)C)N1CCC[C@@H]1C(F)(F)F.

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

The InChIKey is WFIMJFLECPXJDA-XNDYFRORSA-N. The full InChI is InChI=1S/C25H30F4N6O2/c1-24(2)13-35(16-9-6-14(26)11-17(16)36-3)22-20(24)21(31-15-7-8-15)32-19(33-22)12-37-23(30)34-10-4-5-18(34)25(27,28)29/h6,9,11,15,18,30H,4-5,7-8,10,12-13H2,1-3H3,(H,31,32,33)/b30-23+/t18-/m1/s1.

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

[4-(cyclopropylamino)-7-(4-fluoro-2-methoxyphenyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate has a molecular weight of 522.55 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(cyclopropylamino)-7-(4-fluoro-2-methoxyphenyl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate is sourced from PubChem (CID 177284747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).