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

C26H30F3N7O3 — CID 154648937

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

[7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]methanone (PubChem CID 154648937) has the molecular formula C26H30F3N7O3 and a molecular weight of 545.57 g/mol. Its IUPAC name is [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]methanone
• PubChem CID: 154648937
• Molecular Formula: C26H30F3N7O3
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.24
• IUPAC Name: [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]methanone
• SMILES: CCNc1nc(Nc2ccc(C(=O)N3CC[C@H](N4CCOCC4)C3)c3c2OCC3)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C26H30F3N7O3/c1-2-30-22-20-18(26(27,28)29)13-31-23(20)34-25(33-22)32-19-4-3-17(16-6-10-39-21(16)19)24(37)36-7-5-15(14-36)35-8-11-38-12-9-35/h3-4,13,15H,2,5-12,14H2,1H3,(H3,30,31,32,33,34)/t15-/m0/s1
• InChIKey: MDFVTIKAMONQHM-HNNXBMFYSA-N
• XLogP: 3.63
• TPSA: 107.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• 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-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]methanone?

The IUPAC name of [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]methanone (CID 154648937) is [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]methanone.

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

The canonical SMILES for [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]methanone is CCNc1nc(Nc2ccc(C(=O)N3CC[C@H](N4CCOCC4)C3)c3c2OCC3)nc2[nH]cc(C(F)(F)F)c12.

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

The InChIKey is MDFVTIKAMONQHM-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H30F3N7O3/c1-2-30-22-20-18(26(27,28)29)13-31-23(20)34-25(33-22)32-19-4-3-17(16-6-10-39-21(16)19)24(37)36-7-5-15(14-36)35-8-11-38-12-9-35/h3-4,13,15H,2,5-12,14H2,1H3,(H3,30,31,32,33,34)/t15-/m0/s1.

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

[7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]methanone has a molecular weight of 545.57 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[[4-(ethylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[(3S)-3-morpholin-4-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 154648937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).