[5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate

C25H32F3N7O3 — CID 177284339

About [5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate

[5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate (PubChem CID 177284339) has the molecular formula C25H32F3N7O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is [5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate.

Molecular Properties

• Compound Name: [5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate
• PubChem CID: 177284339
• Molecular Formula: C25H32F3N7O3
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.25
• IUPAC Name: [5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate
• SMILES: [H]/N=C(/OCc1nc(NC)c2c(n1)N(c1ccc(N3CCOCC3)cc1)C(=O)C2(C)C)N(CC)CC(F)(F)F
• InChI: InChI=1S/C25H32F3N7O3/c1-5-33(15-25(26,27)28)23(29)38-14-18-31-20(30-4)19-21(32-18)35(22(36)24(19,2)3)17-8-6-16(7-9-17)34-10-12-37-13-11-34/h6-9,29H,5,10-15H2,1-4H3,(H,30,31,32)/b29-23+
• InChIKey: IWCVLXJZCHYKRV-BYNJWEBRSA-N
• XLogP: 3.65
• TPSA: 106.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate?

The IUPAC name of [5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate (CID 177284339) is [5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate.

What is the SMILES notation for [5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate?

The canonical SMILES for [5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate is [H]/N=C(/OCc1nc(NC)c2c(n1)N(c1ccc(N3CCOCC3)cc1)C(=O)C2(C)C)N(CC)CC(F)(F)F.

What is the InChIKey of [5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate?

The InChIKey is IWCVLXJZCHYKRV-BYNJWEBRSA-N. The full InChI is InChI=1S/C25H32F3N7O3/c1-5-33(15-25(26,27)28)23(29)38-14-18-31-20(30-4)19-21(32-18)35(22(36)24(19,2)3)17-8-6-16(7-9-17)34-10-12-37-13-11-34/h6-9,29H,5,10-15H2,1-4H3,(H,30,31,32)/b29-23+.

What are the key properties of [5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate?

[5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate has a molecular weight of 535.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate is sourced from PubChem (CID 177284339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).