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

C14H21FN4S — CID 128972048

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thiolan-3-amine
SMILESF[C@H]1C[C@@H](CNC2CCSC2)N(Cc2cncnc2)C1
InChIInChI=1S/C14H21FN4S/c15-12-3-14(6-18-13-1-2-20-9-13)19(8-12)7-11-4-16-10-17-5-11/h4-5,10,12-14,18H,1-3,6-9H2/t12-,13?,14-/m0/s1
InChIKeyVFWPXBWEWFKFBD-HPNRGHHYSA-N
MW296.41 g/mol
LogP1.48
Rot. Bonds5

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

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thiolan-3-amine (PubChem CID 128972048) has the molecular formula C14H21FN4S and a molecular weight of 296.41 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thiolan-3-amine
PubChem CID128972048
Molecular FormulaC14H21FN4S
Molecular Weight296.41 g/mol
Exact Mass296.15
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thiolan-3-amine
SMILESF[C@H]1C[C@@H](CNC2CCSC2)N(Cc2cncnc2)C1
InChIInChI=1S/C14H21FN4S/c15-12-3-14(6-18-13-1-2-20-9-13)19(8-12)7-11-4-16-10-17-5-11/h4-5,10,12-14,18H,1-3,6-9H2/t12-,13?,14-/m0/s1
InChIKeyVFWPXBWEWFKFBD-HPNRGHHYSA-N
XLogP1.48
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.48
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]thiolan-3-amine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thiolan-3-amine (CID 128972048) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thiolan-3-amine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thiolan-3-amine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thiolan-3-amine is F[C@H]1C[C@@H](CNC2CCSC2)N(Cc2cncnc2)C1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thiolan-3-amine?
The InChIKey is VFWPXBWEWFKFBD-HPNRGHHYSA-N. The full InChI is InChI=1S/C14H21FN4S/c15-12-3-14(6-18-13-1-2-20-9-13)19(8-12)7-11-4-16-10-17-5-11/h4-5,10,12-14,18H,1-3,6-9H2/t12-,13?,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thiolan-3-amine?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]thiolan-3-amine has a molecular weight of 296.41 g/mol, XLogP of 1.48, 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]thiolan-3-amine is sourced from PubChem (CID 128972048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).