N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

C34H36F2N8O4 — CID 130446777

About N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 130446777) has the molecular formula C34H36F2N8O4 and a molecular weight of 658.71 g/mol. Its IUPAC name is N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
• PubChem CID: 130446777
• Molecular Formula: C34H36F2N8O4
• Molecular Weight: 658.71 g/mol
• Exact Mass: 658.28
• IUPAC Name: N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
• SMILES: CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCN4CCOCC4)c(Nc4ccnc(NC(C)=O)c4)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C34H36F2N8O4/c1-3-47-24-18-27(35)26(28(36)19-24)21-44-29-8-5-4-7-25(29)32(42-44)34-38-20-30(48-14-6-11-43-12-15-46-16-13-43)33(41-34)40-23-9-10-37-31(17-23)39-22(2)45/h4-5,7-10,17-20H,3,6,11-16,21H2,1-2H3,(H2,37,38,39,40,41,45)
• InChIKey: MIRJCQWETCTOLS-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 128.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.71
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (CID 130446777) is N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCN4CCOCC4)c(Nc4ccnc(NC(C)=O)c4)n3)c3ccccc32)c(F)c1.

What is the InChIKey of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

The InChIKey is MIRJCQWETCTOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N8O4/c1-3-47-24-18-27(35)26(28(36)19-24)21-44-29-8-5-4-7-25(29)32(42-44)34-38-20-30(48-14-6-11-43-12-15-46-16-13-43)33(41-34)40-23-9-10-37-31(17-23)39-22(2)45/h4-5,7-10,17-20H,3,6,11-16,21H2,1-2H3,(H2,37,38,39,40,41,45).

What are the key properties of N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?

N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 658.71 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 130446777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).