1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol

C25H35N7O2 — CID 167262462

IUPAC1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol
SMILESCCCc1ccnc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(C)O)C4)c(C)n3)nnn2C)n1
InChIInChI=1S/C25H35N7O2/c1-5-7-19-12-13-26-25(29-19)27-15-22-24(30-31-32(22)4)21-10-11-23(16(2)28-21)34-20-9-6-8-18(14-20)17(3)33/h10-13,17-18,20,33H,5-9,14-15H2,1-4H3,(H,26,27,29)/t17?,18-,20-/m0/s1
InChIKeyFBIYJVAQLLSKJR-WSTRIDTPSA-N
MW465.60 g/mol
LogP3.86
Rot. Bonds9

About 1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol

1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol (PubChem CID 167262462) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol.

Molecular Properties

Compound Name1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol
PubChem CID167262462
Molecular FormulaC25H35N7O2
Molecular Weight465.60 g/mol
Exact Mass465.29
IUPAC Name1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol
SMILESCCCc1ccnc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(C)O)C4)c(C)n3)nnn2C)n1
InChIInChI=1S/C25H35N7O2/c1-5-7-19-12-13-26-25(29-19)27-15-22-24(30-31-32(22)4)21-10-11-23(16(2)28-21)34-20-9-6-8-18(14-20)17(3)33/h10-13,17-18,20,33H,5-9,14-15H2,1-4H3,(H,26,27,29)/t17?,18-,20-/m0/s1
InChIKeyFBIYJVAQLLSKJR-WSTRIDTPSA-N
XLogP3.86
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol?
The IUPAC name of 1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol (CID 167262462) is 1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol.
What is the SMILES notation for 1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol?
The canonical SMILES for 1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol is CCCc1ccnc(NCc2c(-c3ccc(O[C@H]4CCC[C@H](C(C)O)C4)c(C)n3)nnn2C)n1.
What is the InChIKey of 1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol?
The InChIKey is FBIYJVAQLLSKJR-WSTRIDTPSA-N. The full InChI is InChI=1S/C25H35N7O2/c1-5-7-19-12-13-26-25(29-19)27-15-22-24(30-31-32(22)4)21-10-11-23(16(2)28-21)34-20-9-6-8-18(14-20)17(3)33/h10-13,17-18,20,33H,5-9,14-15H2,1-4H3,(H,26,27,29)/t17?,18-,20-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol?
1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol has a molecular weight of 465.60 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(4-propylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexyl]ethanol is sourced from PubChem (CID 167262462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).