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

C15H20FN5S — CID 128973451

IUPAC1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-5-ylmethyl)methanamine
SMILESCN(Cc1cncnc1)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C15H20FN5S/c1-20(7-12-5-17-11-18-6-12)9-14-4-13(16)8-21(14)10-15-19-2-3-22-15/h2-3,5-6,11,13-14H,4,7-10H2,1H3/t13-,14-/m0/s1
InChIKeyUPKJEZNPFQIKNE-KBPBESRZSA-N
MW321.43 g/mol
LogP1.98
Rot. Bonds6

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

1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-5-ylmethyl)methanamine (PubChem CID 128973451) has the molecular formula C15H20FN5S and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-5-ylmethyl)methanamine
PubChem CID128973451
Molecular FormulaC15H20FN5S
Molecular Weight321.43 g/mol
Exact Mass321.14
IUPAC Name1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-5-ylmethyl)methanamine
SMILESCN(Cc1cncnc1)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C15H20FN5S/c1-20(7-12-5-17-11-18-6-12)9-14-4-13(16)8-21(14)10-15-19-2-3-22-15/h2-3,5-6,11,13-14H,4,7-10H2,1H3/t13-,14-/m0/s1
InChIKeyUPKJEZNPFQIKNE-KBPBESRZSA-N
XLogP1.98
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-5-ylmethyl)methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-5-ylmethyl)methanamine (CID 128973451) is 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-5-ylmethyl)methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-5-ylmethyl)methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-5-ylmethyl)methanamine is CN(Cc1cncnc1)C[C@@H]1C[C@H](F)CN1Cc1nccs1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-5-ylmethyl)methanamine?
The InChIKey is UPKJEZNPFQIKNE-KBPBESRZSA-N. The full InChI is InChI=1S/C15H20FN5S/c1-20(7-12-5-17-11-18-6-12)9-14-4-13(16)8-21(14)10-15-19-2-3-22-15/h2-3,5-6,11,13-14H,4,7-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-5-ylmethyl)methanamine?
1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-5-ylmethyl)methanamine has a molecular weight of 321.43 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-5-ylmethyl)methanamine is sourced from PubChem (CID 128973451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).