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

C28H30FN5O4 — CID 59174354

IUPACN-[[4-[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCCN4CCCC4=O)c3)ncc2F)cc1
InChIInChI=1S/C28H30FN5O4/c1-3-25(35)33(2)19-20-10-12-22(13-11-20)38-27-24(29)18-30-28(32-27)31-21-7-4-8-23(17-21)37-16-6-15-34-14-5-9-26(34)36/h3-4,7-8,10-13,17-18H,1,5-6,9,14-16,19H2,2H3,(H,30,31,32)
InChIKeyYMQJXVSXBRCXQT-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.69
Rot. Bonds12

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

N-[[4-[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide (PubChem CID 59174354) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[[4-[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide
PubChem CID59174354
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC NameN-[[4-[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCCN4CCCC4=O)c3)ncc2F)cc1
InChIInChI=1S/C28H30FN5O4/c1-3-25(35)33(2)19-20-10-12-22(13-11-20)38-27-24(29)18-30-28(32-27)31-21-7-4-8-23(17-21)37-16-6-15-34-14-5-9-26(34)36/h3-4,7-8,10-13,17-18H,1,5-6,9,14-16,19H2,2H3,(H,30,31,32)
InChIKeyYMQJXVSXBRCXQT-UHFFFAOYSA-N
XLogP4.69
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?
The IUPAC name of N-[[4-[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide (CID 59174354) is N-[[4-[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[[4-[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[[4-[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCCN4CCCC4=O)c3)ncc2F)cc1.
What is the InChIKey of N-[[4-[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?
The InChIKey is YMQJXVSXBRCXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-3-25(35)33(2)19-20-10-12-22(13-11-20)38-27-24(29)18-30-28(32-27)31-21-7-4-8-23(17-21)37-16-6-15-34-14-5-9-26(34)36/h3-4,7-8,10-13,17-18H,1,5-6,9,14-16,19H2,2H3,(H,30,31,32).
What are the key properties of N-[[4-[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide?
N-[[4-[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide has a molecular weight of 519.58 g/mol, XLogP of 4.69, 12 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-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 59174354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).