5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen

C26H37FN6O2 — CID 164581048

IUPAC5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen
SMILESCOc1ccnc(C)c1.[H]/N=C(\C)c1c(N)nc(-c2ccc(C)cc2)nc1O[C@@H]1CCN(C)C[C@@H]1F.[H][H].[H][H]
InChIInChI=1S/C19H24FN5O.C7H9NO.2H2/c1-11-4-6-13(7-5-11)18-23-17(22)16(12(2)21)19(24-18)26-15-8-9-25(3)10-14(15)20;1-6-5-7(9-2)3-4-8-6;;/h4-7,14-15,21H,8-10H2,1-3H3,(H2,22,23,24);3-5H,1-2H3;2*1H/b21-12+;;;/t14-,15+;;;/m0.../s1
InChIKeyBHBQDDQDIHSBHH-QIAXJGSJSA-N
MW484.62 g/mol
LogP4.73
Rot. Bonds5

About 5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen

5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen (PubChem CID 164581048) has the molecular formula C26H37FN6O2 and a molecular weight of 484.62 g/mol. Its IUPAC name is 5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen.

Molecular Properties

Compound Name5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen
PubChem CID164581048
Molecular FormulaC26H37FN6O2
Molecular Weight484.62 g/mol
Exact Mass484.30
IUPAC Name5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen
SMILESCOc1ccnc(C)c1.[H]/N=C(\C)c1c(N)nc(-c2ccc(C)cc2)nc1O[C@@H]1CCN(C)C[C@@H]1F.[H][H].[H][H]
InChIInChI=1S/C19H24FN5O.C7H9NO.2H2/c1-11-4-6-13(7-5-11)18-23-17(22)16(12(2)21)19(24-18)26-15-8-9-25(3)10-14(15)20;1-6-5-7(9-2)3-4-8-6;;/h4-7,14-15,21H,8-10H2,1-3H3,(H2,22,23,24);3-5H,1-2H3;2*1H/b21-12+;;;/t14-,15+;;;/m0.../s1
InChIKeyBHBQDDQDIHSBHH-QIAXJGSJSA-N
XLogP4.73
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen?
The IUPAC name of 5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen (CID 164581048) is 5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen.
What is the SMILES notation for 5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen?
The canonical SMILES for 5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen is COc1ccnc(C)c1.[H]/N=C(\C)c1c(N)nc(-c2ccc(C)cc2)nc1O[C@@H]1CCN(C)C[C@@H]1F.[H][H].[H][H].
What is the InChIKey of 5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen?
The InChIKey is BHBQDDQDIHSBHH-QIAXJGSJSA-N. The full InChI is InChI=1S/C19H24FN5O.C7H9NO.2H2/c1-11-4-6-13(7-5-11)18-23-17(22)16(12(2)21)19(24-18)26-15-8-9-25(3)10-14(15)20;1-6-5-7(9-2)3-4-8-6;;/h4-7,14-15,21H,8-10H2,1-3H3,(H2,22,23,24);3-5H,1-2H3;2*1H/b21-12+;;;/t14-,15+;;;/m0.../s1.
What are the key properties of 5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen?
5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen has a molecular weight of 484.62 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethanimidoyl-6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-2-(4-methylphenyl)pyrimidin-4-amine;4-methoxy-2-methylpyridine;molecular hydrogen is sourced from PubChem (CID 164581048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).