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

C29H34F3N7O2 — CID 172623777

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

1-[3-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 172623777) has the molecular formula C29H34F3N7O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 1-[3-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 172623777
• Molecular Formula: C29H34F3N7O2
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.27
• IUPAC Name: 1-[3-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N2CCC(C(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)C(F)(F)F)CC2)C1
• InChI: InChI=1S/C29H34F3N7O2/c1-2-25(40)39-16-22(17-39)37-9-7-20(8-10-37)26(29(30,31)32)35-21-5-3-19(4-6-21)24-15-23-27(36-24)33-18-34-28(23)38-11-13-41-14-12-38/h2-6,15,18,20,22,26,35H,1,7-14,16-17H2,(H,33,34,36)
• InChIKey: LNGXTELWIVCKOL-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 172623777) is 1-[3-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCC(C(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)C(F)(F)F)CC2)C1.

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

The InChIKey is LNGXTELWIVCKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O2/c1-2-25(40)39-16-22(17-39)37-9-7-20(8-10-37)26(29(30,31)32)35-21-5-3-19(4-6-21)24-15-23-27(36-24)33-18-34-28(23)38-11-13-41-14-12-38/h2-6,15,18,20,22,26,35H,1,7-14,16-17H2,(H,33,34,36).

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

1-[3-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 569.63 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2,2,2-trifluoro-1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethyl]piperidin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172623777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).