(E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C21H28F2N6O — CID 146343811

About (E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 146343811) has the molecular formula C21H28F2N6O and a molecular weight of 418.49 g/mol. Its IUPAC name is (E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 146343811
• Molecular Formula: C21H28F2N6O
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.23
• IUPAC Name: (E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: C[C@H]1CC[C@@H](Nc2ncnc3[nH]cc([C@@H]4CC4(F)F)c23)CN1C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C21H28F2N6O/c1-13-6-7-14(11-29(13)17(30)5-4-8-28(2)3)27-20-18-15(16-9-21(16,22)23)10-24-19(18)25-12-26-20/h4-5,10,12-14,16H,6-9,11H2,1-3H3,(H2,24,25,26,27)/b5-4+/t13-,14+,16-/m0/s1
• InChIKey: KWYNRYCEOIQZBK-ZJFSCFCYSA-N
• XLogP: 2.99
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 146343811) is (E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is C[C@H]1CC[C@@H](Nc2ncnc3[nH]cc([C@@H]4CC4(F)F)c23)CN1C(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is KWYNRYCEOIQZBK-ZJFSCFCYSA-N. The full InChI is InChI=1S/C21H28F2N6O/c1-13-6-7-14(11-29(13)17(30)5-4-8-28(2)3)27-20-18-15(16-9-21(16,22)23)10-24-19(18)25-12-26-20/h4-5,10,12-14,16H,6-9,11H2,1-3H3,(H2,24,25,26,27)/b5-4+/t13-,14+,16-/m0/s1.

What are the key properties of (E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

(E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 418.49 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 146343811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).