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

C29H31FN4O3 — CID 146447145

IUPAC4-[(2R)-3-(cyclopropylamino)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESCOC1CN(Cc2ccc(C#Cc3ccc([C@H](CNC4CC4)Cc4nc[nH]c(=O)c4O)c(F)c3)cc2)C1
InChIInChI=1S/C29H31FN4O3/c1-37-24-16-34(17-24)15-21-6-3-19(4-7-21)2-5-20-8-11-25(26(30)12-20)22(14-31-23-9-10-23)13-27-28(35)29(36)33-18-32-27/h3-4,6-8,11-12,18,22-24,31,35H,9-10,13-17H2,1H3,(H,32,33,36)/t22-/m0/s1
InChIKeyIRXCECVRJMNNIV-QFIPXVFZSA-N
MW502.59 g/mol
LogP2.92
Rot. Bonds9

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

4-[(2R)-3-(cyclopropylamino)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447145) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[(2R)-3-(cyclopropylamino)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2R)-3-(cyclopropylamino)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID146447145
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Name4-[(2R)-3-(cyclopropylamino)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILESCOC1CN(Cc2ccc(C#Cc3ccc([C@H](CNC4CC4)Cc4nc[nH]c(=O)c4O)c(F)c3)cc2)C1
InChIInChI=1S/C29H31FN4O3/c1-37-24-16-34(17-24)15-21-6-3-19(4-7-21)2-5-20-8-11-25(26(30)12-20)22(14-31-23-9-10-23)13-27-28(35)29(36)33-18-32-27/h3-4,6-8,11-12,18,22-24,31,35H,9-10,13-17H2,1H3,(H,32,33,36)/t22-/m0/s1
InChIKeyIRXCECVRJMNNIV-QFIPXVFZSA-N
XLogP2.92
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2R)-3-(cyclopropylamino)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-(cyclopropylamino)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2R)-3-(cyclopropylamino)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447145) is 4-[(2R)-3-(cyclopropylamino)-2-[2-fluoro-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-[(2R)-3-(cyclopropylamino)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2R)-3-(cyclopropylamino)-2-[2-fluoro-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](CNC4CC4)Cc4nc[nH]c(=O)c4O)c(F)c3)cc2)C1.
What is the InChIKey of 4-[(2R)-3-(cyclopropylamino)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
The InChIKey is IRXCECVRJMNNIV-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-37-24-16-34(17-24)15-21-6-3-19(4-7-21)2-5-20-8-11-25(26(30)12-20)22(14-31-23-9-10-23)13-27-28(35)29(36)33-18-32-27/h3-4,6-8,11-12,18,22-24,31,35H,9-10,13-17H2,1H3,(H,32,33,36)/t22-/m0/s1.
What are the key properties of 4-[(2R)-3-(cyclopropylamino)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one?
4-[(2R)-3-(cyclopropylamino)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 502.59 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-(cyclopropylamino)-2-[2-fluoro-4-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethynyl]phenyl]propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).