N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine

C15H23FN4S — CID 128995146

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine
SMILESF[C@H]1C[C@@H](CNC2CCSCC2)N(Cc2cncnc2)C1
InChIInChI=1S/C15H23FN4S/c16-13-5-15(8-19-14-1-3-21-4-2-14)20(10-13)9-12-6-17-11-18-7-12/h6-7,11,13-15,19H,1-5,8-10H2/t13-,15-/m0/s1
InChIKeyGPICLHLBEVALLT-ZFWWWQNUSA-N
MW310.44 g/mol
LogP1.87
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine (PubChem CID 128995146) has the molecular formula C15H23FN4S and a molecular weight of 310.44 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine
PubChem CID128995146
Molecular FormulaC15H23FN4S
Molecular Weight310.44 g/mol
Exact Mass310.16
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine
SMILESF[C@H]1C[C@@H](CNC2CCSCC2)N(Cc2cncnc2)C1
InChIInChI=1S/C15H23FN4S/c16-13-5-15(8-19-14-1-3-21-4-2-14)20(10-13)9-12-6-17-11-18-7-12/h6-7,11,13-15,19H,1-5,8-10H2/t13-,15-/m0/s1
InChIKeyGPICLHLBEVALLT-ZFWWWQNUSA-N
XLogP1.87
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine 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 N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine (CID 128995146) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine is F[C@H]1C[C@@H](CNC2CCSCC2)N(Cc2cncnc2)C1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine?
The InChIKey is GPICLHLBEVALLT-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H23FN4S/c16-13-5-15(8-19-14-1-3-21-4-2-14)20(10-13)9-12-6-17-11-18-7-12/h6-7,11,13-15,19H,1-5,8-10H2/t13-,15-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine has a molecular weight of 310.44 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-4-amine is sourced from PubChem (CID 128995146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).