(3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol

C22H24FN5O2 — CID 58521641

IUPAC(3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol
SMILESC[C@H](Cc1nc(Cc2cnccn2)cc(N2C[C@H](O)[C@@H](O)C2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O2/c1-14(15-2-4-16(23)5-3-15)8-21-26-17(9-18-11-24-6-7-25-18)10-22(27-21)28-12-19(29)20(30)13-28/h2-7,10-11,14,19-20,29-30H,8-9,12-13H2,1H3/t14-,19+,20+/m1/s1
InChIKeySTVVSUQIZTYZTD-UAOJZALGSA-N
MW409.47 g/mol
LogP1.88
Rot. Bonds6

About (3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol

(3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol (PubChem CID 58521641) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is (3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol
PubChem CID58521641
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name(3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol
SMILESC[C@H](Cc1nc(Cc2cnccn2)cc(N2C[C@H](O)[C@@H](O)C2)n1)c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O2/c1-14(15-2-4-16(23)5-3-15)8-21-26-17(9-18-11-24-6-7-25-18)10-22(27-21)28-12-19(29)20(30)13-28/h2-7,10-11,14,19-20,29-30H,8-9,12-13H2,1H3/t14-,19+,20+/m1/s1
InChIKeySTVVSUQIZTYZTD-UAOJZALGSA-N
XLogP1.88
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol (CID 58521641) is (3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol is C[C@H](Cc1nc(Cc2cnccn2)cc(N2C[C@H](O)[C@@H](O)C2)n1)c1ccc(F)cc1.
What is the InChIKey of (3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol?
The InChIKey is STVVSUQIZTYZTD-UAOJZALGSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-14(15-2-4-16(23)5-3-15)8-21-26-17(9-18-11-24-6-7-25-18)10-22(27-21)28-12-19(29)20(30)13-28/h2-7,10-11,14,19-20,29-30H,8-9,12-13H2,1H3/t14-,19+,20+/m1/s1.
What are the key properties of (3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol?
(3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol has a molecular weight of 409.47 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 58521641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).