(3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol

C16H23FN6O2 — CID 129334221

IUPAC(3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol
SMILESCCc1ncnc(N2C[C@@H](O)[C@@H](N(CC)Cc3nnc(C)o3)C2)c1F
InChIInChI=1S/C16H23FN6O2/c1-4-11-15(17)16(19-9-18-11)23-6-12(13(24)7-23)22(5-2)8-14-21-20-10(3)25-14/h9,12-13,24H,4-8H2,1-3H3/t12-,13+/m0/s1
InChIKeyGWNKLRTUDMSEPL-QWHCGFSZSA-N
MW350.40 g/mol
LogP0.94
Rot. Bonds6

About (3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol

(3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol (PubChem CID 129334221) has the molecular formula C16H23FN6O2 and a molecular weight of 350.40 g/mol. Its IUPAC name is (3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol
PubChem CID129334221
Molecular FormulaC16H23FN6O2
Molecular Weight350.40 g/mol
Exact Mass350.19
IUPAC Name(3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol
SMILESCCc1ncnc(N2C[C@@H](O)[C@@H](N(CC)Cc3nnc(C)o3)C2)c1F
InChIInChI=1S/C16H23FN6O2/c1-4-11-15(17)16(19-9-18-11)23-6-12(13(24)7-23)22(5-2)8-14-21-20-10(3)25-14/h9,12-13,24H,4-8H2,1-3H3/t12-,13+/m0/s1
InChIKeyGWNKLRTUDMSEPL-QWHCGFSZSA-N
XLogP0.94
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol (CID 129334221) is (3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol is CCc1ncnc(N2C[C@@H](O)[C@@H](N(CC)Cc3nnc(C)o3)C2)c1F.
What is the InChIKey of (3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol?
The InChIKey is GWNKLRTUDMSEPL-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H23FN6O2/c1-4-11-15(17)16(19-9-18-11)23-6-12(13(24)7-23)22(5-2)8-14-21-20-10(3)25-14/h9,12-13,24H,4-8H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol?
(3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol has a molecular weight of 350.40 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-[ethyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]pyrrolidin-3-ol is sourced from PubChem (CID 129334221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).