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

C28H29FN4O4 — CID 142470879

IUPAC2-fluoro-N-[3-[4-[2-[4-[[(3-hydroxycyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
SMILESO=C(CF)NCC(Cc1ccc(C#Cc2ccc(CNC3CC(O)C3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C28H29FN4O4/c29-14-25(35)31-16-22(26-27(36)28(37)33-17-32-26)11-20-7-3-18(4-8-20)1-2-19-5-9-21(10-6-19)15-30-23-12-24(34)13-23/h3-10,17,22-24,30,34,36H,11-16H2,(H,31,35)(H,32,33,37)
InChIKeyUKQHWCVVZLJAFM-UHFFFAOYSA-N
MW504.56 g/mol
LogP1.90
Rot. Bonds9

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

2-fluoro-N-[3-[4-[2-[4-[[(3-hydroxycyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide (PubChem CID 142470879) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-fluoro-N-[3-[4-[2-[4-[[(3-hydroxycyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[4-[2-[4-[[(3-hydroxycyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
PubChem CID142470879
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Name2-fluoro-N-[3-[4-[2-[4-[[(3-hydroxycyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide
SMILESO=C(CF)NCC(Cc1ccc(C#Cc2ccc(CNC3CC(O)C3)cc2)cc1)c1nc[nH]c(=O)c1O
InChIInChI=1S/C28H29FN4O4/c29-14-25(35)31-16-22(26-27(36)28(37)33-17-32-26)11-20-7-3-18(4-8-20)1-2-19-5-9-21(10-6-19)15-30-23-12-24(34)13-23/h3-10,17,22-24,30,34,36H,11-16H2,(H,31,35)(H,32,33,37)
InChIKeyUKQHWCVVZLJAFM-UHFFFAOYSA-N
XLogP1.90
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 51.90
H-Bond Donors ≤ 55
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-[4-[2-[4-[[(3-hydroxycyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
The IUPAC name of 2-fluoro-N-[3-[4-[2-[4-[[(3-hydroxycyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide (CID 142470879) is 2-fluoro-N-[3-[4-[2-[4-[[(3-hydroxycyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide.
What is the SMILES notation for 2-fluoro-N-[3-[4-[2-[4-[[(3-hydroxycyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
The canonical SMILES for 2-fluoro-N-[3-[4-[2-[4-[[(3-hydroxycyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide is O=C(CF)NCC(Cc1ccc(C#Cc2ccc(CNC3CC(O)C3)cc2)cc1)c1nc[nH]c(=O)c1O.
What is the InChIKey of 2-fluoro-N-[3-[4-[2-[4-[[(3-hydroxycyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
The InChIKey is UKQHWCVVZLJAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c29-14-25(35)31-16-22(26-27(36)28(37)33-17-32-26)11-20-7-3-18(4-8-20)1-2-19-5-9-21(10-6-19)15-30-23-12-24(34)13-23/h3-10,17,22-24,30,34,36H,11-16H2,(H,31,35)(H,32,33,37).
What are the key properties of 2-fluoro-N-[3-[4-[2-[4-[[(3-hydroxycyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide?
2-fluoro-N-[3-[4-[2-[4-[[(3-hydroxycyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide has a molecular weight of 504.56 g/mol, XLogP of 1.90, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[4-[2-[4-[[(3-hydroxycyclobutyl)amino]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)propyl]acetamide is sourced from PubChem (CID 142470879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).