trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C24H31N7O4 — CID 172821830

IUPACtrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CNc2ccnc(OC(C)C)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C24H31N7O4/c1-14(2)34-24-25-11-10-21(28-24)26-13-19-22(29-30-31(19)4)18-8-9-20(15(3)27-18)35-17-7-5-6-16(12-17)23(32)33/h8-11,14,16-17H,5-7,12-13H2,1-4H3,(H,32,33)(H,25,26,28)/t16-,17-/m0/s1
InChIKeyUIFPMOVDEAKYRW-IRXDYDNUSA-N
MW481.56 g/mol
LogP3.40
Rot. Bonds9

About trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 172821830) has the molecular formula C24H31N7O4 and a molecular weight of 481.56 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID172821830
Molecular FormulaC24H31N7O4
Molecular Weight481.56 g/mol
Exact Mass481.24
IUPAC Nametrans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CNc2ccnc(OC(C)C)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C24H31N7O4/c1-14(2)34-24-25-11-10-21(28-24)26-13-19-22(29-30-31(19)4)18-8-9-20(15(3)27-18)35-17-7-5-6-16(12-17)23(32)33/h8-11,14,16-17H,5-7,12-13H2,1-4H3,(H,32,33)(H,25,26,28)/t16-,17-/m0/s1
InChIKeyUIFPMOVDEAKYRW-IRXDYDNUSA-N
XLogP3.40
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 172821830) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CNc2ccnc(OC(C)C)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is UIFPMOVDEAKYRW-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H31N7O4/c1-14(2)34-24-25-11-10-21(28-24)26-13-19-22(29-30-31(19)4)18-8-9-20(15(3)27-18)35-17-7-5-6-16(12-17)23(32)33/h8-11,14,16-17H,5-7,12-13H2,1-4H3,(H,32,33)(H,25,26,28)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 481.56 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[(2-propan-2-yloxypyrimidin-4-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172821830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).