2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol

C16H24FN7O — CID 30876694

IUPAC2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol
SMILESCN(C)c1nc(N2CCC[C@H](Cn3cc(CCO)nn3)C2)ncc1F
InChIInChI=1S/C16H24FN7O/c1-22(2)15-14(17)8-18-16(19-15)23-6-3-4-12(9-23)10-24-11-13(5-7-25)20-21-24/h8,11-12,25H,3-7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyYTJVKSZFRKPHOR-LBPRGKRZSA-N
MW349.41 g/mol
LogP0.72
Rot. Bonds6

About 2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol

2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol (PubChem CID 30876694) has the molecular formula C16H24FN7O and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol
PubChem CID30876694
Molecular FormulaC16H24FN7O
Molecular Weight349.41 g/mol
Exact Mass349.20
IUPAC Name2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol
SMILESCN(C)c1nc(N2CCC[C@H](Cn3cc(CCO)nn3)C2)ncc1F
InChIInChI=1S/C16H24FN7O/c1-22(2)15-14(17)8-18-16(19-15)23-6-3-4-12(9-23)10-24-11-13(5-7-25)20-21-24/h8,11-12,25H,3-7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyYTJVKSZFRKPHOR-LBPRGKRZSA-N
XLogP0.72
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol with MolForge

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Related Compounds

2-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethanol
CID 71661253
(1-{[1-(2-methyl-5-propyl-4-pyrimidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol
CID 29105639
1-(1-{[1-(2-methyl-5-propyl-4-pyrimidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol trifluoroacetate (salt)
CID 45211277
2-(1-{1-[6-(isopropylamino)pyrimidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethanol
CID 46984165
2-(1-{1-[6-(4-morpholinyl)-4-pyrimidinyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol
CID 29258648
(2R)-1-[1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]propan-2-ol
CID 28698233
(2S)-1-[1-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]propan-2-ol
CID 28698235
2-[1-[[(3R)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol
CID 30876693
2-[1-({1-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol trifluoroacetate (salt)
CID 45177165
1-(1-{1-[4-(trifluoromethyl)-2-pyrimidinyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanol
CID 45235002
2-[1-[[1-[2-(Dimethylamino)-5,6-dimethylpyrimidin-4-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154888359
2-[1-[[1-(2-Methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154889264

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol (CID 30876694) is 2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol is CN(C)c1nc(N2CCC[C@H](Cn3cc(CCO)nn3)C2)ncc1F.
What is the InChIKey of 2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol?
The InChIKey is YTJVKSZFRKPHOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24FN7O/c1-22(2)15-14(17)8-18-16(19-15)23-6-3-4-12(9-23)10-24-11-13(5-7-25)20-21-24/h8,11-12,25H,3-7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol?
2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol has a molecular weight of 349.41 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3S)-1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl]methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 30876694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).