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

C25H28F3N7O3 — CID 154649010

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

[7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone (PubChem CID 154649010) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 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]-[(3R)-3-morpholin-4-ylpyrrolidin-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]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone
• PubChem CID: 154649010
• Molecular Formula: C25H28F3N7O3
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.22
• IUPAC Name: [7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone
• SMILES: CNc1nc(Nc2ccc(C(=O)N3CC[C@@H](N4CCOCC4)C3)c3c2OCC3)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C25H28F3N7O3/c1-29-21-19-17(25(26,27)28)12-30-22(19)33-24(32-21)31-18-3-2-16(15-5-9-38-20(15)18)23(36)35-6-4-14(13-35)34-7-10-37-11-8-34/h2-3,12,14H,4-11,13H2,1H3,(H3,29,30,31,32,33)/t14-/m1/s1
• InChIKey: RKRFAAJNXOVSHM-CQSZACIVSA-N
• XLogP: 3.24
• TPSA: 107.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	3.24
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]-[(3R)-3-morpholin-4-ylpyrrolidin-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]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone (CID 154649010) is [7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-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]-[(3R)-3-morpholin-4-ylpyrrolidin-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]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone is CNc1nc(Nc2ccc(C(=O)N3CC[C@@H](N4CCOCC4)C3)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]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone?

The InChIKey is RKRFAAJNXOVSHM-CQSZACIVSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-29-21-19-17(25(26,27)28)12-30-22(19)33-24(32-21)31-18-3-2-16(15-5-9-38-20(15)18)23(36)35-6-4-14(13-35)34-7-10-37-11-8-34/h2-3,12,14H,4-11,13H2,1H3,(H3,29,30,31,32,33)/t14-/m1/s1.

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]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone?

[7-[[4-(methylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone has a molecular weight of 531.54 g/mol, XLogP of 3.24, 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]-[(3R)-3-morpholin-4-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 154649010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).