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

C30H35FN4O3 — CID 146447063

IUPAC4-[(2S)-3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESCOC1CN(Cc2ccc(C#Cc3ccc([C@@H](CNC(C)(C)CF)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1
InChIInChI=1S/C30H35FN4O3/c1-30(2,19-31)34-15-25(14-27-28(36)29(37)33-20-32-27)24-12-10-22(11-13-24)5-4-21-6-8-23(9-7-21)16-35-17-26(18-35)38-3/h6-13,20,25-26,34,36H,14-19H2,1-3H3,(H,32,33,37)/t25-/m1/s1
InChIKeyNZAALCLDEFRPQB-RUZDIDTESA-N
MW518.63 g/mol
LogP3.37
Rot. Bonds10

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

4-[(2S)-3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447063) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is 4-[(2S)-3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2S)-3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID146447063
Molecular FormulaC30H35FN4O3
Molecular Weight518.63 g/mol
Exact Mass518.27
IUPAC Name4-[(2S)-3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESCOC1CN(Cc2ccc(C#Cc3ccc([C@@H](CNC(C)(C)CF)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1
InChIInChI=1S/C30H35FN4O3/c1-30(2,19-31)34-15-25(14-27-28(36)29(37)33-20-32-27)24-12-10-22(11-13-24)5-4-21-6-8-23(9-7-21)16-35-17-26(18-35)38-3/h6-13,20,25-26,34,36H,14-19H2,1-3H3,(H,32,33,37)/t25-/m1/s1
InChIKeyNZAALCLDEFRPQB-RUZDIDTESA-N
XLogP3.37
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 53.37
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 4-[(2S)-3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2S)-3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447063) is 4-[(2S)-3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2S)-3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2S)-3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is COC1CN(Cc2ccc(C#Cc3ccc([C@@H](CNC(C)(C)CF)Cc4nc[nH]c(=O)c4O)cc3)cc2)C1.
What is the InChIKey of 4-[(2S)-3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The InChIKey is NZAALCLDEFRPQB-RUZDIDTESA-N. The full InChI is InChI=1S/C30H35FN4O3/c1-30(2,19-31)34-15-25(14-27-28(36)29(37)33-20-32-27)24-12-10-22(11-13-24)5-4-21-6-8-23(9-7-21)16-35-17-26(18-35)38-3/h6-13,20,25-26,34,36H,14-19H2,1-3H3,(H,32,33,37)/t25-/m1/s1.
What are the key properties of 4-[(2S)-3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
4-[(2S)-3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 518.63 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[(1-fluoro-2-methylpropan-2-yl)amino]-2-[4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).