methyl 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoate

C27H25F3N6O4 — CID 44599689

About methyl 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoate

methyl 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoate (PubChem CID 44599689) has the molecular formula C27H25F3N6O4 and a molecular weight of 554.53 g/mol. Its IUPAC name is methyl 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoate
• PubChem CID: 44599689
• Molecular Formula: C27H25F3N6O4
• Molecular Weight: 554.53 g/mol
• Exact Mass: 554.19
• IUPAC Name: methyl 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2)cc1
• InChI: InChI=1S/C27H25F3N6O4/c1-39-25(37)18-4-8-20(9-5-18)32-26(38)31-19-6-2-17(3-7-19)22-33-23(35-12-14-40-15-13-35)21-10-11-36(24(21)34-22)16-27(28,29)30/h2-11H,12-16H2,1H3,(H2,31,32,38)
• InChIKey: SJHJMKDPACNASP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoate?

The IUPAC name of methyl 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoate (CID 44599689) is methyl 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoate.

What is the SMILES notation for methyl 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoate?

The canonical SMILES for methyl 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccn(CC(F)(F)F)c4n3)cc2)cc1.

What is the InChIKey of methyl 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoate?

The InChIKey is SJHJMKDPACNASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O4/c1-39-25(37)18-4-8-20(9-5-18)32-26(38)31-19-6-2-17(3-7-19)22-33-23(35-12-14-40-15-13-35)21-10-11-36(24(21)34-22)16-27(28,29)30/h2-11H,12-16H2,1H3,(H2,31,32,38).

What are the key properties of methyl 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoate?

methyl 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoate has a molecular weight of 554.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 44599689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).