trans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C25H31N7O4 — CID 150734620

IUPACtrans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CN(C)c2nccc(OC3CC3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C25H31N7O4/c1-15-21(35-18-6-4-5-16(13-18)24(33)34)10-9-19(27-15)23-20(32(3)30-29-23)14-31(2)25-26-12-11-22(28-25)36-17-7-8-17/h9-12,16-18H,4-8,13-14H2,1-3H3,(H,33,34)/t16-,18-/m0/s1
InChIKeyJSOJBQMEFXBKRR-WMZOPIPTSA-N
MW493.57 g/mol
LogP3.18
Rot. Bonds9

About trans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 150734620) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID150734620
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Nametrans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2CN(C)c2nccc(OC3CC3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C25H31N7O4/c1-15-21(35-18-6-4-5-16(13-18)24(33)34)10-9-19(27-15)23-20(32(3)30-29-23)14-31(2)25-26-12-11-22(28-25)36-17-7-8-17/h9-12,16-18H,4-8,13-14H2,1-3H3,(H,33,34)/t16-,18-/m0/s1
InChIKeyJSOJBQMEFXBKRR-WMZOPIPTSA-N
XLogP3.18
TPSA128.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 150734620) is trans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2CN(C)c2nccc(OC3CC3)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is JSOJBQMEFXBKRR-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-15-21(35-18-6-4-5-16(13-18)24(33)34)10-9-19(27-15)23-20(32(3)30-29-23)14-31(2)25-26-12-11-22(28-25)36-17-7-8-17/h9-12,16-18H,4-8,13-14H2,1-3H3,(H,33,34)/t16-,18-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 493.57 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[5-[[(4-cyclopropyloxypyrimidin-2-yl)-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 150734620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).