5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one

C35H34F2N6O4 — CID 152536222

IUPAC5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one
SMILESNc1c(Oc2ccc(F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CC[C@](F)(C#Cc4cccnn4)C[C@H]3c3ccccc3)CC2)c1=O
InChIInChI=1S/C35H34F2N6O4/c36-25-8-10-27(11-9-25)47-31-30(38)33(45)43(23-39-31)22-35(46)16-19-42(20-17-35)32(44)28-13-15-34(37,14-12-26-7-4-18-40-41-26)21-29(28)24-5-2-1-3-6-24/h1-11,18,23,28-29,46H,13,15-17,19-22,38H2/t28-,29+,34-/m1/s1
InChIKeyYKPAHGDTLRTKHA-LZRJDNKJSA-N
MW640.69 g/mol
LogP4.24
Rot. Bonds6

About 5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one

5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one (PubChem CID 152536222) has the molecular formula C35H34F2N6O4 and a molecular weight of 640.69 g/mol. Its IUPAC name is 5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one
PubChem CID152536222
Molecular FormulaC35H34F2N6O4
Molecular Weight640.69 g/mol
Exact Mass640.26
IUPAC Name5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one
SMILESNc1c(Oc2ccc(F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CC[C@](F)(C#Cc4cccnn4)C[C@H]3c3ccccc3)CC2)c1=O
InChIInChI=1S/C35H34F2N6O4/c36-25-8-10-27(11-9-25)47-31-30(38)33(45)43(23-39-31)22-35(46)16-19-42(20-17-35)32(44)28-13-15-34(37,14-12-26-7-4-18-40-41-26)21-29(28)24-5-2-1-3-6-24/h1-11,18,23,28-29,46H,13,15-17,19-22,38H2/t28-,29+,34-/m1/s1
InChIKeyYKPAHGDTLRTKHA-LZRJDNKJSA-N
XLogP4.24
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.69
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one (CID 152536222) is 5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one is Nc1c(Oc2ccc(F)cc2)ncn(CC2(O)CCN(C(=O)[C@@H]3CC[C@](F)(C#Cc4cccnn4)C[C@H]3c3ccccc3)CC2)c1=O.
What is the InChIKey of 5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one?
The InChIKey is YKPAHGDTLRTKHA-LZRJDNKJSA-N. The full InChI is InChI=1S/C35H34F2N6O4/c36-25-8-10-27(11-9-25)47-31-30(38)33(45)43(23-39-31)22-35(46)16-19-42(20-17-35)32(44)28-13-15-34(37,14-12-26-7-4-18-40-41-26)21-29(28)24-5-2-1-3-6-24/h1-11,18,23,28-29,46H,13,15-17,19-22,38H2/t28-,29+,34-/m1/s1.
What are the key properties of 5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one?
5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one has a molecular weight of 640.69 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(4-fluorophenoxy)-3-[[1-[(1R,2R,4R)-4-fluoro-2-phenyl-4-(2-pyridazin-3-ylethynyl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 152536222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).