2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine

C20H23FN6S — CID 161071730

IUPAC2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-c4nnn(C)c4F)cn3)C2)nc1
InChIInChI=1S/C20H23FN6S/c1-27-20(21)19(25-26-27)15-5-6-16(22-10-15)8-13-3-4-14(7-13)9-18-23-11-17(28-2)12-24-18/h5-6,10-14H,3-4,7-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyUETBRYLUCYWANN-KBPBESRZSA-N
MW398.51 g/mol
LogP3.73
Rot. Bonds6

About 2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine

2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine (PubChem CID 161071730) has the molecular formula C20H23FN6S and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine.

Molecular Properties

Compound Name2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine
PubChem CID161071730
Molecular FormulaC20H23FN6S
Molecular Weight398.51 g/mol
Exact Mass398.17
IUPAC Name2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-c4nnn(C)c4F)cn3)C2)nc1
InChIInChI=1S/C20H23FN6S/c1-27-20(21)19(25-26-27)15-5-6-16(22-10-15)8-13-3-4-14(7-13)9-18-23-11-17(28-2)12-24-18/h5-6,10-14H,3-4,7-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyUETBRYLUCYWANN-KBPBESRZSA-N
XLogP3.73
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine?
The IUPAC name of 2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine (CID 161071730) is 2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine.
What is the SMILES notation for 2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine?
The canonical SMILES for 2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine is CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-c4nnn(C)c4F)cn3)C2)nc1.
What is the InChIKey of 2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine?
The InChIKey is UETBRYLUCYWANN-KBPBESRZSA-N. The full InChI is InChI=1S/C20H23FN6S/c1-27-20(21)19(25-26-27)15-5-6-16(22-10-15)8-13-3-4-14(7-13)9-18-23-11-17(28-2)12-24-18/h5-6,10-14H,3-4,7-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine?
2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine has a molecular weight of 398.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3S)-3-[[5-(5-fluoro-1-methyltriazol-4-yl)-2-pyridinyl]methyl]cyclopentyl]methyl]-5-methylsulfanylpyrimidine is sourced from PubChem (CID 161071730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).