(E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one

C31H34F2N10O2 — CID 172623714

About (E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one

(E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 172623714) has the molecular formula C31H34F2N10O2 and a molecular weight of 616.68 g/mol. Its IUPAC name is (E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
• PubChem CID: 172623714
• Molecular Formula: C31H34F2N10O2
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.28
• IUPAC Name: (E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
• SMILES: O=C(/C=C/CN1CCN(c2ncc(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)cn2)CC1)N1CC(F)(F)C1
• InChI: InChI=1S/C31H34F2N10O2/c32-31(33)19-43(20-31)27(44)2-1-7-40-8-10-42(11-9-40)30-34-17-24(18-35-30)38-23-5-3-22(4-6-23)26-16-25-28(39-26)36-21-37-29(25)41-12-14-45-15-13-41/h1-6,16-18,21,38H,7-15,19-20H2,(H,36,37,39)/b2-1+
• InChIKey: WECCWXXUHKHEHE-OWOJBTEDSA-N
• XLogP: 3.15
• TPSA: 118.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one (CID 172623714) is (E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one is O=C(/C=C/CN1CCN(c2ncc(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)cn2)CC1)N1CC(F)(F)C1.

What is the InChIKey of (E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one?

The InChIKey is WECCWXXUHKHEHE-OWOJBTEDSA-N. The full InChI is InChI=1S/C31H34F2N10O2/c32-31(33)19-43(20-31)27(44)2-1-7-40-8-10-42(11-9-40)30-34-17-24(18-35-30)38-23-5-3-22(4-6-23)26-16-25-28(39-26)36-21-37-29(25)41-12-14-45-15-13-41/h1-6,16-18,21,38H,7-15,19-20H2,(H,36,37,39)/b2-1+.

What are the key properties of (E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one?

(E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 616.68 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3,3-difluoroazetidin-1-yl)-4-[4-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 172623714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).