N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide

C25H24F2N4O3S2 — CID 162643429

IUPACN'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide
SMILESCCCCC/C(=N\S(=O)(=O)Cc1ccc(F)cc1)Nc1ccc(Oc2ncnc3ccsc23)c(F)c1
InChIInChI=1S/C25H24F2N4O3S2/c1-2-3-4-5-23(31-36(32,33)15-17-6-8-18(26)9-7-17)30-19-10-11-22(20(27)14-19)34-25-24-21(12-13-35-24)28-16-29-25/h6-14,16H,2-5,15H2,1H3,(H,30,31)
InChIKeyPFWLKCHXRILNOK-UHFFFAOYSA-N
MW530.62 g/mol
LogP6.68
Rot. Bonds10

About N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide

N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide (PubChem CID 162643429) has the molecular formula C25H24F2N4O3S2 and a molecular weight of 530.62 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide
PubChem CID162643429
Molecular FormulaC25H24F2N4O3S2
Molecular Weight530.62 g/mol
Exact Mass530.13
IUPAC NameN'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide
SMILESCCCCC/C(=N\S(=O)(=O)Cc1ccc(F)cc1)Nc1ccc(Oc2ncnc3ccsc23)c(F)c1
InChIInChI=1S/C25H24F2N4O3S2/c1-2-3-4-5-23(31-36(32,33)15-17-6-8-18(26)9-7-17)30-19-10-11-22(20(27)14-19)34-25-24-21(12-13-35-24)28-16-29-25/h6-14,16H,2-5,15H2,1H3,(H,30,31)
InChIKeyPFWLKCHXRILNOK-UHFFFAOYSA-N
XLogP6.68
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide?
The IUPAC name of N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide (CID 162643429) is N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide.
What is the SMILES notation for N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide?
The canonical SMILES for N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide is CCCCC/C(=N\S(=O)(=O)Cc1ccc(F)cc1)Nc1ccc(Oc2ncnc3ccsc23)c(F)c1.
What is the InChIKey of N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide?
The InChIKey is PFWLKCHXRILNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3S2/c1-2-3-4-5-23(31-36(32,33)15-17-6-8-18(26)9-7-17)30-19-10-11-22(20(27)14-19)34-25-24-21(12-13-35-24)28-16-29-25/h6-14,16H,2-5,15H2,1H3,(H,30,31).
What are the key properties of N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide?
N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide has a molecular weight of 530.62 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)hexanimidamide is sourced from PubChem (CID 162643429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).