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

C15H23FN4S — CID 129342896

IUPAC(3R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine
SMILESF[C@H]1C[C@@H](CN[C@@H]2CCCSC2)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-ZNMIVQPWSA-N
MW310.44 g/mol
LogP1.87
Rot. Bonds5

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

(3R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine (PubChem CID 129342896) has the molecular formula C15H23FN4S and a molecular weight of 310.44 g/mol. Its IUPAC name is (3R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine.

Molecular Properties

Compound Name(3R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine
PubChem CID129342896
Molecular FormulaC15H23FN4S
Molecular Weight310.44 g/mol
Exact Mass310.16
IUPAC Name(3R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine
SMILESF[C@H]1C[C@@H](CN[C@@H]2CCCSC2)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-ZNMIVQPWSA-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 (3R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine?
The IUPAC name of (3R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine (CID 129342896) is (3R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine.
What is the SMILES notation for (3R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine?
The canonical SMILES for (3R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine is F[C@H]1C[C@@H](CN[C@@H]2CCCSC2)N(Cc2cncnc2)C1.
What is the InChIKey of (3R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine?
The InChIKey is VLUMBEBSMZCAGH-ZNMIVQPWSA-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 (3R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine?
(3R)-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 (3R)-N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thian-3-amine is sourced from PubChem (CID 129342896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).