(3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol

C13H20FN5O — CID 156511817

IUPAC(3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
SMILESO[C@@H]1CNCC[C@H]1CNc1ncnc(NC2CC2)c1F
InChIInChI=1S/C13H20FN5O/c14-11-12(16-5-8-3-4-15-6-10(8)20)17-7-18-13(11)19-9-1-2-9/h7-10,15,20H,1-6H2,(H2,16,17,18,19)/t8-,10+/m0/s1
InChIKeyLSXBUYZXJXEEKI-WCBMZHEXSA-N
MW281.33 g/mol
LogP0.57
Rot. Bonds5

About (3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol

(3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol (PubChem CID 156511817) has the molecular formula C13H20FN5O and a molecular weight of 281.33 g/mol. Its IUPAC name is (3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
PubChem CID156511817
Molecular FormulaC13H20FN5O
Molecular Weight281.33 g/mol
Exact Mass281.17
IUPAC Name(3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
SMILESO[C@@H]1CNCC[C@H]1CNc1ncnc(NC2CC2)c1F
InChIInChI=1S/C13H20FN5O/c14-11-12(16-5-8-3-4-15-6-10(8)20)17-7-18-13(11)19-9-1-2-9/h7-10,15,20H,1-6H2,(H2,16,17,18,19)/t8-,10+/m0/s1
InChIKeyLSXBUYZXJXEEKI-WCBMZHEXSA-N
XLogP0.57
TPSA82.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol (CID 156511817) is (3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol is O[C@@H]1CNCC[C@H]1CNc1ncnc(NC2CC2)c1F.
What is the InChIKey of (3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol?
The InChIKey is LSXBUYZXJXEEKI-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H20FN5O/c14-11-12(16-5-8-3-4-15-6-10(8)20)17-7-18-13(11)19-9-1-2-9/h7-10,15,20H,1-6H2,(H2,16,17,18,19)/t8-,10+/m0/s1.
What are the key properties of (3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol?
(3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol has a molecular weight of 281.33 g/mol, XLogP of 0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[[6-(cyclopropylamino)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 156511817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).