[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone

C20H19BrFN5O2S — CID 67089976

IUPAC[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1nc(CO)sc1-c1ccc(F)cc1)N1CCC[C@H]1CNc1ncc(Br)cn1
InChIInChI=1S/C20H19BrFN5O2S/c21-13-8-23-20(24-9-13)25-10-15-2-1-7-27(15)19(29)17-18(30-16(11-28)26-17)12-3-5-14(22)6-4-12/h3-6,8-9,15,28H,1-2,7,10-11H2,(H,23,24,25)/t15-/m0/s1
InChIKeyVFEHJWWOEPYUPR-HNNXBMFYSA-N
MW492.37 g/mol
LogP3.71
Rot. Bonds6

About [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone

[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone (PubChem CID 67089976) has the molecular formula C20H19BrFN5O2S and a molecular weight of 492.37 g/mol. Its IUPAC name is [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone
PubChem CID67089976
Molecular FormulaC20H19BrFN5O2S
Molecular Weight492.37 g/mol
Exact Mass491.04
IUPAC Name[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone
SMILESO=C(c1nc(CO)sc1-c1ccc(F)cc1)N1CCC[C@H]1CNc1ncc(Br)cn1
InChIInChI=1S/C20H19BrFN5O2S/c21-13-8-23-20(24-9-13)25-10-15-2-1-7-27(15)19(29)17-18(30-16(11-28)26-17)12-3-5-14(22)6-4-12/h3-6,8-9,15,28H,1-2,7,10-11H2,(H,23,24,25)/t15-/m0/s1
InChIKeyVFEHJWWOEPYUPR-HNNXBMFYSA-N
XLogP3.71
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone (CID 67089976) is [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone is O=C(c1nc(CO)sc1-c1ccc(F)cc1)N1CCC[C@H]1CNc1ncc(Br)cn1.
What is the InChIKey of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is VFEHJWWOEPYUPR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19BrFN5O2S/c21-13-8-23-20(24-9-13)25-10-15-2-1-7-27(15)19(29)17-18(30-16(11-28)26-17)12-3-5-14(22)6-4-12/h3-6,8-9,15,28H,1-2,7,10-11H2,(H,23,24,25)/t15-/m0/s1.
What are the key properties of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone?
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 492.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(hydroxymethyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 67089976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).