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

C29H32F2N4O3 — CID 146447098

IUPAC4-[(2S)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESCOC1CN(Cc2ccc(C#Cc3ccc([C@@H](CN[C@@H](C)CF)Cc4nc[nH]c(=O)c4O)c(F)c3)cc2)C1
InChIInChI=1S/C29H32F2N4O3/c1-19(13-30)32-14-23(12-27-28(36)29(37)34-18-33-27)25-10-9-21(11-26(25)31)6-3-20-4-7-22(8-5-20)15-35-16-24(17-35)38-2/h4-5,7-11,18-19,23-24,32,36H,12-17H2,1-2H3,(H,33,34,37)/t19-,23+/m0/s1
InChIKeySDCPZEJIWHBMNM-WMZHIEFXSA-N
MW522.60 g/mol
LogP3.12
Rot. Bonds10

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

4-[(2S)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447098) has the molecular formula C29H32F2N4O3 and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-[(2S)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2S)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID146447098
Molecular FormulaC29H32F2N4O3
Molecular Weight522.60 g/mol
Exact Mass522.24
IUPAC Name4-[(2S)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESCOC1CN(Cc2ccc(C#Cc3ccc([C@@H](CN[C@@H](C)CF)Cc4nc[nH]c(=O)c4O)c(F)c3)cc2)C1
InChIInChI=1S/C29H32F2N4O3/c1-19(13-30)32-14-23(12-27-28(36)29(37)34-18-33-27)25-10-9-21(11-26(25)31)6-3-20-4-7-22(8-5-20)15-35-16-24(17-35)38-2/h4-5,7-11,18-19,23-24,32,36H,12-17H2,1-2H3,(H,33,34,37)/t19-,23+/m0/s1
InChIKeySDCPZEJIWHBMNM-WMZHIEFXSA-N
XLogP3.12
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.12
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)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2S)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447098) is 4-[(2S)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2S)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2S)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one is COC1CN(Cc2ccc(C#Cc3ccc([C@@H](CN[C@@H](C)CF)Cc4nc[nH]c(=O)c4O)c(F)c3)cc2)C1.
What is the InChIKey of 4-[(2S)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The InChIKey is SDCPZEJIWHBMNM-WMZHIEFXSA-N. The full InChI is InChI=1S/C29H32F2N4O3/c1-19(13-30)32-14-23(12-27-28(36)29(37)34-18-33-27)25-10-9-21(11-26(25)31)6-3-20-4-7-22(8-5-20)15-35-16-24(17-35)38-2/h4-5,7-11,18-19,23-24,32,36H,12-17H2,1-2H3,(H,33,34,37)/t19-,23+/m0/s1.
What are the key properties of 4-[(2S)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one?
4-[(2S)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 522.60 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[(2S)-1-fluoropropan-2-yl]amino]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).