2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide

C29H31FN4O4 — CID 142471113

IUPAC2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide
SMILESCC(NC(=O)CF)C(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C29H31FN4O4/c1-20(33-26(35)17-30)25(27-28(36)29(37)32-19-31-27)16-23-8-4-21(5-9-23)2-3-22-6-10-24(11-7-22)18-34-12-14-38-15-13-34/h4-11,19-20,25,36H,12-18H2,1H3,(H,33,35)(H,31,32,37)
InChIKeyLLAWNRGVMOXYOH-UHFFFAOYSA-N
MW518.59 g/mol
LogP2.51
Rot. Bonds8

About 2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide

2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide (PubChem CID 142471113) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is 2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide
PubChem CID142471113
Molecular FormulaC29H31FN4O4
Molecular Weight518.59 g/mol
Exact Mass518.23
IUPAC Name2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide
SMILESCC(NC(=O)CF)C(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C29H31FN4O4/c1-20(33-26(35)17-30)25(27-28(36)29(37)32-19-31-27)16-23-8-4-21(5-9-23)2-3-22-6-10-24(11-7-22)18-34-12-14-38-15-13-34/h4-11,19-20,25,36H,12-18H2,1H3,(H,33,35)(H,31,32,37)
InChIKeyLLAWNRGVMOXYOH-UHFFFAOYSA-N
XLogP2.51
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide?
The IUPAC name of 2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide (CID 142471113) is 2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide.
What is the SMILES notation for 2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide?
The canonical SMILES for 2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide is CC(NC(=O)CF)C(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1nc[nH]c(=O)c1O.
What is the InChIKey of 2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide?
The InChIKey is LLAWNRGVMOXYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-20(33-26(35)17-30)25(27-28(36)29(37)32-19-31-27)16-23-8-4-21(5-9-23)2-3-22-6-10-24(11-7-22)18-34-12-14-38-15-13-34/h4-11,19-20,25,36H,12-18H2,1H3,(H,33,35)(H,31,32,37).
What are the key properties of 2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide?
2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide has a molecular weight of 518.59 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-4-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]butan-2-yl]acetamide is sourced from PubChem (CID 142471113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).