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

C13H15F2N5S — CID 129008406

IUPAC5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
SMILESFc1cnc(NC[C@@H]2C[C@H](F)CN2Cc2nccs2)nc1
InChIInChI=1S/C13H15F2N5S/c14-9-3-11(6-19-13-17-4-10(15)5-18-13)20(7-9)8-12-16-1-2-21-12/h1-2,4-5,9,11H,3,6-8H2,(H,17,18,19)/t9-,11-/m0/s1
InChIKeyVLEZRTXBYFBXGY-ONGXEEELSA-N
MW311.36 g/mol
LogP2.10
Rot. Bonds5

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

5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine (PubChem CID 129008406) has the molecular formula C13H15F2N5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
PubChem CID129008406
Molecular FormulaC13H15F2N5S
Molecular Weight311.36 g/mol
Exact Mass311.10
IUPAC Name5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
SMILESFc1cnc(NC[C@@H]2C[C@H](F)CN2Cc2nccs2)nc1
InChIInChI=1S/C13H15F2N5S/c14-9-3-11(6-19-13-17-4-10(15)5-18-13)20(7-9)8-12-16-1-2-21-12/h1-2,4-5,9,11H,3,6-8H2,(H,17,18,19)/t9-,11-/m0/s1
InChIKeyVLEZRTXBYFBXGY-ONGXEEELSA-N
XLogP2.10
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine (CID 129008406) is 5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine is Fc1cnc(NC[C@@H]2C[C@H](F)CN2Cc2nccs2)nc1.
What is the InChIKey of 5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
The InChIKey is VLEZRTXBYFBXGY-ONGXEEELSA-N. The full InChI is InChI=1S/C13H15F2N5S/c14-9-3-11(6-19-13-17-4-10(15)5-18-13)20(7-9)8-12-16-1-2-21-12/h1-2,4-5,9,11H,3,6-8H2,(H,17,18,19)/t9-,11-/m0/s1.
What are the key properties of 5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine has a molecular weight of 311.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 129008406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).