1-[4-[2-[2-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]-4-pyridinyl]ethyl]piperazin-1-yl]prop-2-en-1-one

C32H35F3N8O2 — CID 164539343

About 1-[4-[2-[2-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]-4-pyridinyl]ethyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[2-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]-4-pyridinyl]ethyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 164539343) has the molecular formula C32H35F3N8O2 and a molecular weight of 620.68 g/mol. Its IUPAC name is 1-[4-[2-[2-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]-4-pyridinyl]ethyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]-4-pyridinyl]ethyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 164539343
• Molecular Formula: C32H35F3N8O2
• Molecular Weight: 620.68 g/mol
• Exact Mass: 620.28
• IUPAC Name: 1-[4-[2-[2-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]-4-pyridinyl]ethyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(CCc2ccnc(C(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)C(F)(F)F)c2)CC1
• InChI: InChI=1S/C32H35F3N8O2/c1-2-28(44)42-13-11-41(12-14-42)10-8-22-7-9-36-27(19-22)29(32(33,34)35)39-24-5-3-23(4-6-24)26-20-25-30(40-26)37-21-38-31(25)43-15-17-45-18-16-43/h2-7,9,19-21,29,39H,1,8,10-18H2,(H,37,38,40)
• InChIKey: MDKGOSMPVUXYKE-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.68
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]-4-pyridinyl]ethyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[2-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]-4-pyridinyl]ethyl]piperazin-1-yl]prop-2-en-1-one (CID 164539343) is 1-[4-[2-[2-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]-4-pyridinyl]ethyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[2-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]-4-pyridinyl]ethyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[2-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]-4-pyridinyl]ethyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCc2ccnc(C(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)C(F)(F)F)c2)CC1.

What is the InChIKey of 1-[4-[2-[2-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]-4-pyridinyl]ethyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is MDKGOSMPVUXYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O2/c1-2-28(44)42-13-11-41(12-14-42)10-8-22-7-9-36-27(19-22)29(32(33,34)35)39-24-5-3-23(4-6-24)26-20-25-30(40-26)37-21-38-31(25)43-15-17-45-18-16-43/h2-7,9,19-21,29,39H,1,8,10-18H2,(H,37,38,40).

What are the key properties of 1-[4-[2-[2-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]-4-pyridinyl]ethyl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[2-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]-4-pyridinyl]ethyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 620.68 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]-4-pyridinyl]ethyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164539343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).