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

C28H29FN4O4 — CID 142470872

IUPAC2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide
SMILESO=C(CF)NCC(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C28H29FN4O4/c29-16-25(34)30-17-24(26-27(35)28(36)32-19-31-26)15-22-7-3-20(4-8-22)1-2-21-5-9-23(10-6-21)18-33-11-13-37-14-12-33/h3-10,19,24,35H,11-18H2,(H,30,34)(H,31,32,36)
InChIKeyNNZWYVQRDNXXLT-UHFFFAOYSA-N
MW504.56 g/mol
LogP2.12
Rot. Bonds8

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

2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide (PubChem CID 142470872) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide
PubChem CID142470872
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Name2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide
SMILESO=C(CF)NCC(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C28H29FN4O4/c29-16-25(34)30-17-24(26-27(35)28(36)32-19-31-26)15-22-7-3-20(4-8-22)1-2-21-5-9-23(10-6-21)18-33-11-13-37-14-12-33/h3-10,19,24,35H,11-18H2,(H,30,34)(H,31,32,36)
InChIKeyNNZWYVQRDNXXLT-UHFFFAOYSA-N
XLogP2.12
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 52.12
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-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide?
The IUPAC name of 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide (CID 142470872) is 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide.
What is the SMILES notation for 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide?
The canonical SMILES for 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide is O=C(CF)NCC(Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)c1nc[nH]c(=O)c1O.
What is the InChIKey of 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide?
The InChIKey is NNZWYVQRDNXXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c29-16-25(34)30-17-24(26-27(35)28(36)32-19-31-26)15-22-7-3-20(4-8-22)1-2-21-5-9-23(10-6-21)18-33-11-13-37-14-12-33/h3-10,19,24,35H,11-18H2,(H,30,34)(H,31,32,36).
What are the key properties of 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide?
2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide has a molecular weight of 504.56 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]acetamide is sourced from PubChem (CID 142470872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).