2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide

C26H32F2N6O2 — CID 129159615

IUPAC2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide
SMILESC=C/C(=C\C(F)=C(/C)c1ccc(CC(=O)NCc2nccc(F)n2)cn1)OCCN1CCN(C)CC1
InChIInChI=1S/C26H32F2N6O2/c1-4-21(36-14-13-34-11-9-33(3)10-12-34)16-22(27)19(2)23-6-5-20(17-30-23)15-26(35)31-18-25-29-8-7-24(28)32-25/h4-8,16-17H,1,9-15,18H2,2-3H3,(H,31,35)/b21-16+,22-19-
InChIKeyYZZRMBGSWWMGLL-FAYYNAPHSA-N
MW498.58 g/mol
LogP2.90
Rot. Bonds11

About 2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide

2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide (PubChem CID 129159615) has the molecular formula C26H32F2N6O2 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide
PubChem CID129159615
Molecular FormulaC26H32F2N6O2
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC Name2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide
SMILESC=C/C(=C\C(F)=C(/C)c1ccc(CC(=O)NCc2nccc(F)n2)cn1)OCCN1CCN(C)CC1
InChIInChI=1S/C26H32F2N6O2/c1-4-21(36-14-13-34-11-9-33(3)10-12-34)16-22(27)19(2)23-6-5-20(17-30-23)15-26(35)31-18-25-29-8-7-24(28)32-25/h4-8,16-17H,1,9-15,18H2,2-3H3,(H,31,35)/b21-16+,22-19-
InChIKeyYZZRMBGSWWMGLL-FAYYNAPHSA-N
XLogP2.90
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide?
The IUPAC name of 2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide (CID 129159615) is 2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide?
The canonical SMILES for 2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide is C=C/C(=C\C(F)=C(/C)c1ccc(CC(=O)NCc2nccc(F)n2)cn1)OCCN1CCN(C)CC1.
What is the InChIKey of 2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide?
The InChIKey is YZZRMBGSWWMGLL-FAYYNAPHSA-N. The full InChI is InChI=1S/C26H32F2N6O2/c1-4-21(36-14-13-34-11-9-33(3)10-12-34)16-22(27)19(2)23-6-5-20(17-30-23)15-26(35)31-18-25-29-8-7-24(28)32-25/h4-8,16-17H,1,9-15,18H2,2-3H3,(H,31,35)/b21-16+,22-19-.
What are the key properties of 2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide?
2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide has a molecular weight of 498.58 g/mol, XLogP of 2.90, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2Z,4E)-3-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]hepta-2,4,6-trien-2-yl]-3-pyridinyl]-N-[(4-fluoropyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 129159615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).