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

C33H35F2N9O4 — CID 130466033

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

N-[6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide (PubChem CID 130466033) has the molecular formula C33H35F2N9O4 and a molecular weight of 659.70 g/mol. Its IUPAC name is N-[6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide
• PubChem CID: 130466033
• Molecular Formula: C33H35F2N9O4
• Molecular Weight: 659.70 g/mol
• Exact Mass: 659.28
• IUPAC Name: N-[6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide
• SMILES: CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCN4CCOCC4)c(Nc4cc(NC(C)=O)ncn4)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C33H35F2N9O4/c1-3-47-22-15-25(34)24(26(35)16-22)19-44-27-8-5-4-7-23(27)31(42-44)33-36-18-28(48-12-6-9-43-10-13-46-14-11-43)32(41-33)40-30-17-29(37-20-38-30)39-21(2)45/h4-5,7-8,15-18,20H,3,6,9-14,19H2,1-2H3,(H2,36,37,38,39,40,41,45)
• InChIKey: FQIBVMRMHXGNGY-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 141.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.70
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide (CID 130466033) is N-[6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide.

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

The canonical SMILES for N-[6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCN4CCOCC4)c(Nc4cc(NC(C)=O)ncn4)n3)c3ccccc32)c(F)c1.

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

The InChIKey is FQIBVMRMHXGNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N9O4/c1-3-47-22-15-25(34)24(26(35)16-22)19-44-27-8-5-4-7-23(27)31(42-44)33-36-18-28(48-12-6-9-43-10-13-46-14-11-43)32(41-33)40-30-17-29(37-20-38-30)39-21(2)45/h4-5,7-8,15-18,20H,3,6,9-14,19H2,1-2H3,(H2,36,37,38,39,40,41,45).

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

N-[6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide has a molecular weight of 659.70 g/mol, XLogP of 4.81, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(3-morpholin-4-ylpropoxy)pyrimidin-4-yl]amino]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 130466033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).