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

C15H19F2N5S — CID 128968761

IUPAC6-ethyl-5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-4-amine
SMILESCCc1ncnc(NC[C@@H]2C[C@H](F)CN2Cc2nccs2)c1F
InChIInChI=1S/C15H19F2N5S/c1-2-12-14(17)15(21-9-20-12)19-6-11-5-10(16)7-22(11)8-13-18-3-4-23-13/h3-4,9-11H,2,5-8H2,1H3,(H,19,20,21)/t10-,11-/m0/s1
InChIKeyHYGYXZTVKHGPHZ-QWRGUYRKSA-N
MW339.42 g/mol
LogP2.66
Rot. Bonds6

About 6-ethyl-5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-4-amine

6-ethyl-5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-4-amine (PubChem CID 128968761) has the molecular formula C15H19F2N5S and a molecular weight of 339.42 g/mol. Its IUPAC name is 6-ethyl-5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-4-amine
PubChem CID128968761
Molecular FormulaC15H19F2N5S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name6-ethyl-5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-4-amine
SMILESCCc1ncnc(NC[C@@H]2C[C@H](F)CN2Cc2nccs2)c1F
InChIInChI=1S/C15H19F2N5S/c1-2-12-14(17)15(21-9-20-12)19-6-11-5-10(16)7-22(11)8-13-18-3-4-23-13/h3-4,9-11H,2,5-8H2,1H3,(H,19,20,21)/t10-,11-/m0/s1
InChIKeyHYGYXZTVKHGPHZ-QWRGUYRKSA-N
XLogP2.66
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-ethyl-5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-4-amine (CID 128968761) is 6-ethyl-5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-4-amine is CCc1ncnc(NC[C@@H]2C[C@H](F)CN2Cc2nccs2)c1F.
What is the InChIKey of 6-ethyl-5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-4-amine?
The InChIKey is HYGYXZTVKHGPHZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H19F2N5S/c1-2-12-14(17)15(21-9-20-12)19-6-11-5-10(16)7-22(11)8-13-18-3-4-23-13/h3-4,9-11H,2,5-8H2,1H3,(H,19,20,21)/t10-,11-/m0/s1.
What are the key properties of 6-ethyl-5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-4-amine?
6-ethyl-5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-4-amine has a molecular weight of 339.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-fluoro-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 128968761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).