N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide

C27H28FN5O4 — CID 59174737

IUPACN-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)cc1
InChIInChI=1S/C27H28FN5O4/c1-3-24(34)32(2)18-19-9-11-21(12-10-19)37-26-23(28)17-29-27(31-26)30-20-6-4-7-22(16-20)36-15-14-33-13-5-8-25(33)35/h3-4,6-7,9-12,16-17H,1,5,8,13-15,18H2,2H3,(H,29,30,31)
InChIKeyQHAJTVDFSAFTLD-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.30
Rot. Bonds11

About N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide

N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide (PubChem CID 59174737) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide
PubChem CID59174737
Molecular FormulaC27H28FN5O4
Molecular Weight505.55 g/mol
Exact Mass505.21
IUPAC NameN-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)cc1
InChIInChI=1S/C27H28FN5O4/c1-3-24(34)32(2)18-19-9-11-21(12-10-19)37-26-23(28)17-29-27(31-26)30-20-6-4-7-22(16-20)36-15-14-33-13-5-8-25(33)35/h3-4,6-7,9-12,16-17H,1,5,8,13-15,18H2,2H3,(H,29,30,31)
InChIKeyQHAJTVDFSAFTLD-UHFFFAOYSA-N
XLogP4.30
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?
The IUPAC name of N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide (CID 59174737) is N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)cc1.
What is the InChIKey of N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?
The InChIKey is QHAJTVDFSAFTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-3-24(34)32(2)18-19-9-11-21(12-10-19)37-26-23(28)17-29-27(31-26)30-20-6-4-7-22(16-20)36-15-14-33-13-5-8-25(33)35/h3-4,6-7,9-12,16-17H,1,5,8,13-15,18H2,2H3,(H,29,30,31).
What are the key properties of N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?
N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide has a molecular weight of 505.55 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 59174737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).