[7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C26H30F3N7O3 — CID 154648923

About [7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 154648923) has the molecular formula C26H30F3N7O3 and a molecular weight of 545.57 g/mol. Its IUPAC name is [7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• PubChem CID: 154648923
• Molecular Formula: C26H30F3N7O3
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.24
• IUPAC Name: [7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• SMILES: CNc1nc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c3c2OCC3)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C26H30F3N7O3/c1-30-22-20-18(26(27,28)29)14-31-23(20)34-25(33-22)32-19-3-2-17(16-6-11-39-21(16)19)24(37)36-7-4-15(5-8-36)35-9-12-38-13-10-35/h2-3,14-15H,4-13H2,1H3,(H3,30,31,32,33,34)
• InChIKey: KCYQQTLYUICFHW-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 107.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The IUPAC name of [7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 154648923) is [7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The canonical SMILES for [7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is CNc1nc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)c3c2OCC3)nc2[nH]cc(C(F)(F)F)c12.

What is the InChIKey of [7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The InChIKey is KCYQQTLYUICFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O3/c1-30-22-20-18(26(27,28)29)14-31-23(20)34-25(33-22)32-19-3-2-17(16-6-11-39-21(16)19)24(37)36-7-4-15(5-8-36)35-9-12-38-13-10-35/h2-3,14-15H,4-13H2,1H3,(H3,30,31,32,33,34).

What are the key properties of [7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

[7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 545.57 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 154648923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).