(3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol

C11H17FN4O — CID 156538364

IUPAC(3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol
SMILESCC[C@]1(F)CN(c2nccc(N)n2)CC[C@@H]1O
InChIInChI=1S/C11H17FN4O/c1-2-11(12)7-16(6-4-8(11)17)10-14-5-3-9(13)15-10/h3,5,8,17H,2,4,6-7H2,1H3,(H2,13,14,15)/t8-,11-/m0/s1
InChIKeyJQQLPULPKSQUGD-KWQFWETISA-N
MW240.28 g/mol
LogP0.75
Rot. Bonds2

About (3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol

(3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol (PubChem CID 156538364) has the molecular formula C11H17FN4O and a molecular weight of 240.28 g/mol. Its IUPAC name is (3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol
PubChem CID156538364
Molecular FormulaC11H17FN4O
Molecular Weight240.28 g/mol
Exact Mass240.14
IUPAC Name(3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol
SMILESCC[C@]1(F)CN(c2nccc(N)n2)CC[C@@H]1O
InChIInChI=1S/C11H17FN4O/c1-2-11(12)7-16(6-4-8(11)17)10-14-5-3-9(13)15-10/h3,5,8,17H,2,4,6-7H2,1H3,(H2,13,14,15)/t8-,11-/m0/s1
InChIKeyJQQLPULPKSQUGD-KWQFWETISA-N
XLogP0.75
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol?
The IUPAC name of (3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol (CID 156538364) is (3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol.
What is the SMILES notation for (3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol?
The canonical SMILES for (3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol is CC[C@]1(F)CN(c2nccc(N)n2)CC[C@@H]1O.
What is the InChIKey of (3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol?
The InChIKey is JQQLPULPKSQUGD-KWQFWETISA-N. The full InChI is InChI=1S/C11H17FN4O/c1-2-11(12)7-16(6-4-8(11)17)10-14-5-3-9(13)15-10/h3,5,8,17H,2,4,6-7H2,1H3,(H2,13,14,15)/t8-,11-/m0/s1.
What are the key properties of (3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol?
(3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol has a molecular weight of 240.28 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-aminopyrimidin-2-yl)-3-ethyl-3-fluoropiperidin-4-ol is sourced from PubChem (CID 156538364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).