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

C27H31N5O5S — CID 146447565

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

N-[(1S)-1-[4-[2-[4-[[2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)ethyl]methanesulfonamide (PubChem CID 146447565) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[(1S)-1-[4-[2-[4-[[2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[2-[4-[[2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)ethyl]methanesulfonamide
• PubChem CID: 146447565
• Molecular Formula: C27H31N5O5S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.20
• IUPAC Name: N-[(1S)-1-[4-[2-[4-[[2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)ethyl]methanesulfonamide
• SMILES: CS(=O)(=O)N[C@@H](Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CCNCC3CO)cc2)cc1
• InChI: InChI=1S/C27H31N5O5S/c1-38(36,37)31-24(14-25-26(34)27(35)30-18-29-25)22-10-8-20(9-11-22)3-2-19-4-6-21(7-5-19)16-32-13-12-28-15-23(32)17-33/h4-11,18,23-24,28,31,33-34H,12-17H2,1H3,(H,29,30,35)/t23?,24-/m0/s1
• InChIKey: UPOXBPVPHLEZIA-CGAIIQECSA-N
• XLogP: 0.47
• TPSA: 147.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[4-[2-[4-[[2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)ethyl]methanesulfonamide (CID 146447565) is N-[(1S)-1-[4-[2-[4-[[2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)ethyl]methanesulfonamide.

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

The canonical SMILES for N-[(1S)-1-[4-[2-[4-[[2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)ethyl]methanesulfonamide is CS(=O)(=O)N[C@@H](Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CCNCC3CO)cc2)cc1.

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

The InChIKey is UPOXBPVPHLEZIA-CGAIIQECSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-38(36,37)31-24(14-25-26(34)27(35)30-18-29-25)22-10-8-20(9-11-22)3-2-19-4-6-21(7-5-19)16-32-13-12-28-15-23(32)17-33/h4-11,18,23-24,28,31,33-34H,12-17H2,1H3,(H,29,30,35)/t23?,24-/m0/s1.

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

N-[(1S)-1-[4-[2-[4-[[2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)ethyl]methanesulfonamide has a molecular weight of 537.64 g/mol, XLogP of 0.47, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[2-[4-[[2-(hydroxymethyl)piperazin-1-yl]methyl]phenyl]ethynyl]phenyl]-2-(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 146447565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).