2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide

C26H29F2N5O2 — CID 59000730

IUPAC2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCN1CCN(CCOc2ncc(-c3ccc(CC(=O)NCc4cccc(F)c4)cc3)c(F)n2)CC1
InChIInChI=1S/C26H29F2N5O2/c1-32-9-11-33(12-10-32)13-14-35-26-30-18-23(25(28)31-26)21-7-5-19(6-8-21)16-24(34)29-17-20-3-2-4-22(27)15-20/h2-8,15,18H,9-14,16-17H2,1H3,(H,29,34)
InChIKeyCDULEJYDNFBTBF-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.91
Rot. Bonds9

About 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide

2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 59000730) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID59000730
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCN1CCN(CCOc2ncc(-c3ccc(CC(=O)NCc4cccc(F)c4)cc3)c(F)n2)CC1
InChIInChI=1S/C26H29F2N5O2/c1-32-9-11-33(12-10-32)13-14-35-26-30-18-23(25(28)31-26)21-7-5-19(6-8-21)16-24(34)29-17-20-3-2-4-22(27)15-20/h2-8,15,18H,9-14,16-17H2,1H3,(H,29,34)
InChIKeyCDULEJYDNFBTBF-UHFFFAOYSA-N
XLogP2.91
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide (CID 59000730) is 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide is CN1CCN(CCOc2ncc(-c3ccc(CC(=O)NCc4cccc(F)c4)cc3)c(F)n2)CC1.
What is the InChIKey of 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is CDULEJYDNFBTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-32-9-11-33(12-10-32)13-14-35-26-30-18-23(25(28)31-26)21-7-5-19(6-8-21)16-24(34)29-17-20-3-2-4-22(27)15-20/h2-8,15,18H,9-14,16-17H2,1H3,(H,29,34).
What are the key properties of 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide?
2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 481.55 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-5-yl]phenyl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 59000730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).