3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol

C10H17FN4OS — CID 106311744

IUPAC3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCNc1ncc(F)c(NCCSCCCO)n1
InChIInChI=1S/C10H17FN4OS/c1-12-10-14-7-8(11)9(15-10)13-3-6-17-5-2-4-16/h7,16H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyCLLGJCVCJBCTFY-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.18
Rot. Bonds8

About 3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol

3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311744) has the molecular formula C10H17FN4OS and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
PubChem CID106311744
Molecular FormulaC10H17FN4OS
Molecular Weight260.34 g/mol
Exact Mass260.11
IUPAC Name3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
SMILESCNc1ncc(F)c(NCCSCCCO)n1
InChIInChI=1S/C10H17FN4OS/c1-12-10-14-7-8(11)9(15-10)13-3-6-17-5-2-4-16/h7,16H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyCLLGJCVCJBCTFY-UHFFFAOYSA-N
XLogP1.18
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol 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 3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol (CID 106311744) is 3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is CNc1ncc(F)c(NCCSCCCO)n1.
What is the InChIKey of 3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
The InChIKey is CLLGJCVCJBCTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN4OS/c1-12-10-14-7-8(11)9(15-10)13-3-6-17-5-2-4-16/h7,16H,2-6H2,1H3,(H2,12,13,14,15).
What are the key properties of 3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol?
3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol has a molecular weight of 260.34 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).