N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine

C15H23FN4S — CID 128972039

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine
SMILESF[C@H]1C[C@@H](CNC2CCCSC2)N(Cc2cncnc2)C1
InChIInChI=1S/C15H23FN4S/c16-13-4-15(7-19-14-2-1-3-21-10-14)20(9-13)8-12-5-17-11-18-6-12/h5-6,11,13-15,19H,1-4,7-10H2/t13-,14?,15-/m0/s1
InChIKeyVLUMBEBSMZCAGH-LWEDLAQUSA-N
MW310.44 g/mol
LogP1.87
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine (PubChem CID 128972039) 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-3-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine
PubChem CID128972039
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-3-amine
SMILESF[C@H]1C[C@@H](CNC2CCCSC2)N(Cc2cncnc2)C1
InChIInChI=1S/C15H23FN4S/c16-13-4-15(7-19-14-2-1-3-21-10-14)20(9-13)8-12-5-17-11-18-6-12/h5-6,11,13-15,19H,1-4,7-10H2/t13-,14?,15-/m0/s1
InChIKeyVLUMBEBSMZCAGH-LWEDLAQUSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine (CID 128972039) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine is F[C@H]1C[C@@H](CNC2CCCSC2)N(Cc2cncnc2)C1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine?
The InChIKey is VLUMBEBSMZCAGH-LWEDLAQUSA-N. The full InChI is InChI=1S/C15H23FN4S/c16-13-4-15(7-19-14-2-1-3-21-10-14)20(9-13)8-12-5-17-11-18-6-12/h5-6,11,13-15,19H,1-4,7-10H2/t13-,14?,15-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-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-3-amine is sourced from PubChem (CID 128972039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).