1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one

C28H29F3N8O2 — CID 170746720

About 1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 170746720) has the molecular formula C28H29F3N8O2 and a molecular weight of 566.59 g/mol. Its IUPAC name is 1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 170746720
• Molecular Formula: C28H29F3N8O2
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.24
• IUPAC Name: 1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: [H]/N=C(/c1c(N)ncnc1Nc1ccc(Oc2ccnc(N3CCC(F)(F)C3)c2)cc1F)C1CCN(C(=O)C=C)CC1
• InChI: InChI=1S/C28H29F3N8O2/c1-2-23(40)38-10-6-17(7-11-38)25(32)24-26(33)35-16-36-27(24)37-21-4-3-18(13-20(21)29)41-19-5-9-34-22(14-19)39-12-8-28(30,31)15-39/h2-5,9,13-14,16-17,32H,1,6-8,10-12,15H2,(H3,33,35,36,37)/b32-25+
• InChIKey: DECPYCDMSXKMCA-WGPBWIAQSA-N
• XLogP: 4.77
• TPSA: 133.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one (CID 170746720) is 1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one is [H]/N=C(/c1c(N)ncnc1Nc1ccc(Oc2ccnc(N3CCC(F)(F)C3)c2)cc1F)C1CCN(C(=O)C=C)CC1.

What is the InChIKey of 1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is DECPYCDMSXKMCA-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H29F3N8O2/c1-2-23(40)38-10-6-17(7-11-38)25(32)24-26(33)35-16-36-27(24)37-21-4-3-18(13-20(21)29)41-19-5-9-34-22(14-19)39-12-8-28(30,31)15-39/h2-5,9,13-14,16-17,32H,1,6-8,10-12,15H2,(H3,33,35,36,37)/b32-25+.

What are the key properties of 1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 566.59 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-6-[4-[[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]pyrimidine-5-carboximidoyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170746720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).