5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one

C30H34N4O3 — CID 146447314

IUPAC5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one
SMILESCOC1CN(Cc2ccc(C#Cc3ccc(C(CNC4(C)CC4)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1
InChIInChI=1S/C30H34N4O3/c1-30(13-14-30)33-16-25(15-27-28(35)29(36)32-20-31-27)24-11-9-22(10-12-24)4-3-21-5-7-23(8-6-21)17-34-18-26(19-34)37-2/h5-12,20,25-26,33,35H,13-19H2,1-2H3,(H,31,32,36)
InChIKeyYDUHSPAJVGGRLE-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.17
Rot. Bonds9

About 5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one

5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one (PubChem CID 146447314) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one
PubChem CID146447314
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one
SMILESCOC1CN(Cc2ccc(C#Cc3ccc(C(CNC4(C)CC4)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1
InChIInChI=1S/C30H34N4O3/c1-30(13-14-30)33-16-25(15-27-28(35)29(36)32-20-31-27)24-11-9-22(10-12-24)4-3-21-5-7-23(8-6-21)17-34-18-26(19-34)37-2/h5-12,20,25-26,33,35H,13-19H2,1-2H3,(H,31,32,36)
InChIKeyYDUHSPAJVGGRLE-UHFFFAOYSA-N
XLogP3.17
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.17
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 5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one (CID 146447314) is 5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one is COC1CN(Cc2ccc(C#Cc3ccc(C(CNC4(C)CC4)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1.
What is the InChIKey of 5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one?
The InChIKey is YDUHSPAJVGGRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-30(13-14-30)33-16-25(15-27-28(35)29(36)32-20-31-27)24-11-9-22(10-12-24)4-3-21-5-7-23(8-6-21)17-34-18-26(19-34)37-2/h5-12,20,25-26,33,35H,13-19H2,1-2H3,(H,31,32,36).
What are the key properties of 5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one?
5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one has a molecular weight of 498.63 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[(1-methylcyclopropyl)amino]propyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 146447314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).