2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid

C15H24FN5O2 — CID 136582551

IUPAC2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1
InChIInChI=1S/C15H24FN5O2/c1-10(14(22)23)20(4)9-12-7-11(16)8-21(12)13-5-6-17-15(18-13)19(2)3/h5-6,10-12H,7-9H2,1-4H3,(H,22,23)/t10?,11-,12-/m0/s1
InChIKeyLOSATCDZIXGCLV-RAMGSTBQSA-N
MW325.39 g/mol
LogP0.86
Rot. Bonds6

About 2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid

2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid (PubChem CID 136582551) has the molecular formula C15H24FN5O2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid
PubChem CID136582551
Molecular FormulaC15H24FN5O2
Molecular Weight325.39 g/mol
Exact Mass325.19
IUPAC Name2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1
InChIInChI=1S/C15H24FN5O2/c1-10(14(22)23)20(4)9-12-7-11(16)8-21(12)13-5-6-17-15(18-13)19(2)3/h5-6,10-12H,7-9H2,1-4H3,(H,22,23)/t10?,11-,12-/m0/s1
InChIKeyLOSATCDZIXGCLV-RAMGSTBQSA-N
XLogP0.86
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid 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 2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid (CID 136582551) is 2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C[C@@H]1C[C@H](F)CN1c1ccnc(N(C)C)n1.
What is the InChIKey of 2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid?
The InChIKey is LOSATCDZIXGCLV-RAMGSTBQSA-N. The full InChI is InChI=1S/C15H24FN5O2/c1-10(14(22)23)20(4)9-12-7-11(16)8-21(12)13-5-6-17-15(18-13)19(2)3/h5-6,10-12H,7-9H2,1-4H3,(H,22,23)/t10?,11-,12-/m0/s1.
What are the key properties of 2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid?
2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid has a molecular weight of 325.39 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 136582551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).