N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide

C26H28N4O5S — CID 146447747

About N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide

N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide (PubChem CID 146447747) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide
• PubChem CID: 146447747
• Molecular Formula: C26H28N4O5S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.18
• IUPAC Name: N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide
• SMILES: CS(=O)(=O)N[C@@H](Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
• InChI: InChI=1S/C26H28N4O5S/c1-36(33,34)29-23(16-24-25(31)26(32)28-18-27-24)22-10-8-20(9-11-22)3-2-19-4-6-21(7-5-19)17-30-12-14-35-15-13-30/h4-11,18,23,29,31H,12-17H2,1H3,(H,27,28,32)/t23-/m0/s1
• InChIKey: FYLLMDSCYAIRST-QHCPKHFHSA-N
• XLogP: 1.54
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide?

The IUPAC name of N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide (CID 146447747) is N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide.

What is the SMILES notation for N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide?

The canonical SMILES for N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide is CS(=O)(=O)N[C@@H](Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.

What is the InChIKey of N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide?

The InChIKey is FYLLMDSCYAIRST-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-36(33,34)29-23(16-24-25(31)26(32)28-18-27-24)22-10-8-20(9-11-22)3-2-19-4-6-21(7-5-19)17-30-12-14-35-15-13-30/h4-11,18,23,29,31H,12-17H2,1H3,(H,27,28,32)/t23-/m0/s1.

What are the key properties of N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide?

N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide has a molecular weight of 508.60 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)-1-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 146447747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).