5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid

C16H20FN7O2 — CID 122055571

IUPAC5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid
SMILESCN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNc2cnc(C(=O)O)cn2)n1
InChIInChI=1S/C16H20FN7O2/c1-23(2)16-18-4-3-14(22-16)24-9-10(17)5-11(24)6-20-13-8-19-12(7-21-13)15(25)26/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,20,21)(H,25,26)/t10-,11-/m0/s1
InChIKeyDEWRFPKNGNICSV-QWRGUYRKSA-N
MW361.38 g/mol
LogP1.06
Rot. Bonds6

About 5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid

5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid (PubChem CID 122055571) has the molecular formula C16H20FN7O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid
PubChem CID122055571
Molecular FormulaC16H20FN7O2
Molecular Weight361.38 g/mol
Exact Mass361.17
IUPAC Name5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid
SMILESCN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNc2cnc(C(=O)O)cn2)n1
InChIInChI=1S/C16H20FN7O2/c1-23(2)16-18-4-3-14(22-16)24-9-10(17)5-11(24)6-20-13-8-19-12(7-21-13)15(25)26/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,20,21)(H,25,26)/t10-,11-/m0/s1
InChIKeyDEWRFPKNGNICSV-QWRGUYRKSA-N
XLogP1.06
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid (CID 122055571) is 5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid is CN(C)c1nccc(N2C[C@@H](F)C[C@H]2CNc2cnc(C(=O)O)cn2)n1.
What is the InChIKey of 5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid?
The InChIKey is DEWRFPKNGNICSV-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H20FN7O2/c1-23(2)16-18-4-3-14(22-16)24-9-10(17)5-11(24)6-20-13-8-19-12(7-21-13)15(25)26/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,20,21)(H,25,26)/t10-,11-/m0/s1.
What are the key properties of 5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid?
5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid has a molecular weight of 361.38 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-fluoropyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122055571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).