(3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

C14H16FN5O2 — CID 135092515

IUPAC(3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCOc1nc(N2C[C@@H](Cc3cnccn3)[C@H](O)C2)ncc1F
InChIInChI=1S/C14H16FN5O2/c1-22-13-11(15)6-18-14(19-13)20-7-9(12(21)8-20)4-10-5-16-2-3-17-10/h2-3,5-6,9,12,21H,4,7-8H2,1H3/t9-,12-/m1/s1
InChIKeyLCRDLYMZACPAAP-BXKDBHETSA-N
MW305.31 g/mol
LogP0.45
Rot. Bonds4

About (3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 135092515) has the molecular formula C14H16FN5O2 and a molecular weight of 305.31 g/mol. Its IUPAC name is (3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID135092515
Molecular FormulaC14H16FN5O2
Molecular Weight305.31 g/mol
Exact Mass305.13
IUPAC Name(3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
SMILESCOc1nc(N2C[C@@H](Cc3cnccn3)[C@H](O)C2)ncc1F
InChIInChI=1S/C14H16FN5O2/c1-22-13-11(15)6-18-14(19-13)20-7-9(12(21)8-20)4-10-5-16-2-3-17-10/h2-3,5-6,9,12,21H,4,7-8H2,1H3/t9-,12-/m1/s1
InChIKeyLCRDLYMZACPAAP-BXKDBHETSA-N
XLogP0.45
TPSA84.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol (CID 135092515) is (3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is COc1nc(N2C[C@@H](Cc3cnccn3)[C@H](O)C2)ncc1F.
What is the InChIKey of (3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is LCRDLYMZACPAAP-BXKDBHETSA-N. The full InChI is InChI=1S/C14H16FN5O2/c1-22-13-11(15)6-18-14(19-13)20-7-9(12(21)8-20)4-10-5-16-2-3-17-10/h2-3,5-6,9,12,21H,4,7-8H2,1H3/t9-,12-/m1/s1.
What are the key properties of (3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 305.31 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 135092515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).