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

C20H26F2N6O — CID 146343706

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-(methylamino)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-(methylamino)but-2-en-1-one (PubChem CID 146343706) has the molecular formula C20H26F2N6O and a molecular weight of 404.47 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-(methylamino)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-(methylamino)but-2-en-1-one
• PubChem CID: 146343706
• Molecular Formula: C20H26F2N6O
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.21
• 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-(methylamino)but-2-en-1-one
• SMILES: CNC/C=C/C(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4CC4(F)F)c23)CC[C@@H]1C
• InChI: InChI=1S/C20H26F2N6O/c1-12-5-6-13(10-28(12)16(29)4-3-7-23-2)27-19-17-14(15-8-20(15,21)22)9-24-18(17)25-11-26-19/h3-4,9,11-13,15,23H,5-8,10H2,1-2H3,(H2,24,25,26,27)/b4-3+/t12-,13+,15-/m0/s1
• InChIKey: XUTKYSZPPGABHQ-HQEGRVGSSA-N
• XLogP: 2.65
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
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-(methylamino)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-(methylamino)but-2-en-1-one (CID 146343706) 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-(methylamino)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-(methylamino)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-(methylamino)but-2-en-1-one is CNC/C=C/C(=O)N1C[C@H](Nc2ncnc3[nH]cc([C@@H]4CC4(F)F)c23)CC[C@@H]1C.

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-(methylamino)but-2-en-1-one?

The InChIKey is XUTKYSZPPGABHQ-HQEGRVGSSA-N. The full InChI is InChI=1S/C20H26F2N6O/c1-12-5-6-13(10-28(12)16(29)4-3-7-23-2)27-19-17-14(15-8-20(15,21)22)9-24-18(17)25-11-26-19/h3-4,9,11-13,15,23H,5-8,10H2,1-2H3,(H2,24,25,26,27)/b4-3+/t12-,13+,15-/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-(methylamino)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-(methylamino)but-2-en-1-one has a molecular weight of 404.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 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-(methylamino)but-2-en-1-one is sourced from PubChem (CID 146343706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).