1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one

C30H27FN8O2 — CID 170746812

About 1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 170746812) has the molecular formula C30H27FN8O2 and a molecular weight of 550.60 g/mol. Its IUPAC name is 1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 170746812
• Molecular Formula: C30H27FN8O2
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.22
• IUPAC Name: 1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2c[nH]c3ncnc(Nc4ccc(Oc5ccnc(Nc6cccnc6)c5)cc4F)c23)CC1
• InChI: InChI=1S/C30H27FN8O2/c1-2-27(40)39-12-8-19(9-13-39)23-17-34-29-28(23)30(36-18-35-29)38-25-6-5-21(14-24(25)31)41-22-7-11-33-26(15-22)37-20-4-3-10-32-16-20/h2-7,10-11,14-19H,1,8-9,12-13H2,(H,33,37)(H2,34,35,36,38)
• InChIKey: GBEFIHGUCRDYJP-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
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-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one (CID 170746812) is 1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c[nH]c3ncnc(Nc4ccc(Oc5ccnc(Nc6cccnc6)c5)cc4F)c23)CC1.

What is the InChIKey of 1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is GBEFIHGUCRDYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O2/c1-2-27(40)39-12-8-19(9-13-39)23-17-34-29-28(23)30(36-18-35-29)38-25-6-5-21(14-24(25)31)41-22-7-11-33-26(15-22)37-20-4-3-10-32-16-20/h2-7,10-11,14-19H,1,8-9,12-13H2,(H,33,37)(H2,34,35,36,38).

What are the key properties of 1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 550.60 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-fluoro-4-[[2-(pyridin-3-ylamino)-4-pyridinyl]oxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170746812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).