5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine

C23H26FN7OS — CID 170721833

IUPAC5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3ccccn3)cc2)nc1OC1CCN(C)CC1F
InChIInChI=1S/C23H26FN7OS/c1-14(25)20-21(26)28-22(29-23(20)32-18-10-12-31(2)13-17(18)24)15-6-8-16(9-7-15)30-33-19-5-3-4-11-27-19/h3-9,11,17-18,25,30H,10,12-13H2,1-2H3,(H2,26,28,29)/b25-14+
InChIKeyVHFNCQDCZFTNKO-AFUMVMLFSA-N
MW467.57 g/mol
LogP4.05
Rot. Bonds7

About 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine

5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine (PubChem CID 170721833) has the molecular formula C23H26FN7OS and a molecular weight of 467.57 g/mol. Its IUPAC name is 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine
PubChem CID170721833
Molecular FormulaC23H26FN7OS
Molecular Weight467.57 g/mol
Exact Mass467.19
IUPAC Name5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3ccccn3)cc2)nc1OC1CCN(C)CC1F
InChIInChI=1S/C23H26FN7OS/c1-14(25)20-21(26)28-22(29-23(20)32-18-10-12-31(2)13-17(18)24)15-6-8-16(9-7-15)30-33-19-5-3-4-11-27-19/h3-9,11,17-18,25,30H,10,12-13H2,1-2H3,(H2,26,28,29)/b25-14+
InChIKeyVHFNCQDCZFTNKO-AFUMVMLFSA-N
XLogP4.05
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 58017022
CID 58017022
CID 68036586
CID 68036586
CID 68036588
CID 68036588
CID 68036591
CID 68036591
CID 68036592
CID 68036592
CID 68036603
CID 68036603
CID 68039959
CID 68039959
CID 68086106
CID 68086106
CID 70576379
CID 70576379
CID 70578118
CID 70578118
CID 90874725
CID 90874725
CID 118515315
CID 118515315

Frequently Asked Questions

What is the IUPAC name of 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine (CID 170721833) is 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine is [H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3ccccn3)cc2)nc1OC1CCN(C)CC1F.
What is the InChIKey of 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine?
The InChIKey is VHFNCQDCZFTNKO-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H26FN7OS/c1-14(25)20-21(26)28-22(29-23(20)32-18-10-12-31(2)13-17(18)24)15-6-8-16(9-7-15)30-33-19-5-3-4-11-27-19/h3-9,11,17-18,25,30H,10,12-13H2,1-2H3,(H2,26,28,29)/b25-14+.
What are the key properties of 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine?
5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine has a molecular weight of 467.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethanimidoyl-6-(3-fluoro-1-methylpiperidin-4-yl)oxy-2-[4-(pyridin-2-ylsulfanylamino)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 170721833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).