2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

C26H31FN6O2 — CID 174526466

IUPAC2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILES[H]/N=C(\C[C@@H](C)N(C)C)c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1
InChIInChI=1S/C26H31FN6O2/c1-17(31(2)3)13-22(28)18-5-7-19(8-6-18)24-16-33(11-12-35-24)26-30-23(14-25(34)32(26)4)20-9-10-29-15-21(20)27/h5-10,14-15,17,24,28H,11-13,16H2,1-4H3/b28-22+/t17-,24-/m1/s1
InChIKeyWIQMFBDIEUOSDM-PHTVNTCGSA-N
MW478.57 g/mol
LogP3.27
Rot. Bonds7

About 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 174526466) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID174526466
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILES[H]/N=C(\C[C@@H](C)N(C)C)c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1
InChIInChI=1S/C26H31FN6O2/c1-17(31(2)3)13-22(28)18-5-7-19(8-6-18)24-16-33(11-12-35-24)26-30-23(14-25(34)32(26)4)20-9-10-29-15-21(20)27/h5-10,14-15,17,24,28H,11-13,16H2,1-4H3/b28-22+/t17-,24-/m1/s1
InChIKeyWIQMFBDIEUOSDM-PHTVNTCGSA-N
XLogP3.27
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 174526466) is 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is [H]/N=C(\C[C@@H](C)N(C)C)c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1.
What is the InChIKey of 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is WIQMFBDIEUOSDM-PHTVNTCGSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-17(31(2)3)13-22(28)18-5-7-19(8-6-18)24-16-33(11-12-35-24)26-30-23(14-25(34)32(26)4)20-9-10-29-15-21(20)27/h5-10,14-15,17,24,28H,11-13,16H2,1-4H3/b28-22+/t17-,24-/m1/s1.
What are the key properties of 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 478.57 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 174526466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).