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

C26H33N5O5 — CID 142610672

IUPACtrans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(OC(C)C)nc(NCc2c(C)noc2-c2ccc(OC[C@H]3CCC[C@H](C(=O)O)C3)cn2)n1
InChIInChI=1S/C26H33N5O5/c1-15(2)35-23-10-16(3)29-26(30-23)28-13-21-17(4)31-36-24(21)22-9-8-20(12-27-22)34-14-18-6-5-7-19(11-18)25(32)33/h8-10,12,15,18-19H,5-7,11,13-14H2,1-4H3,(H,32,33)(H,28,29,30)/t18-,19-/m0/s1
InChIKeyCOTBUWRRSLUAOT-OALUTQOASA-N
MW495.58 g/mol
LogP4.81
Rot. Bonds10

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

trans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 142610672) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
PubChem CID142610672
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Nametrans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(OC(C)C)nc(NCc2c(C)noc2-c2ccc(OC[C@H]3CCC[C@H](C(=O)O)C3)cn2)n1
InChIInChI=1S/C26H33N5O5/c1-15(2)35-23-10-16(3)29-26(30-23)28-13-21-17(4)31-36-24(21)22-9-8-20(12-27-22)34-14-18-6-5-7-19(11-18)25(32)33/h8-10,12,15,18-19H,5-7,11,13-14H2,1-4H3,(H,32,33)(H,28,29,30)/t18-,19-/m0/s1
InChIKeyCOTBUWRRSLUAOT-OALUTQOASA-N
XLogP4.81
TPSA132.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze trans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,3S)-3-[[6-[4-[[(4-cyclopropyl-1,3,5-triazin-2-yl)amino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 142610643
trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165052
trans-(1S,3S)-3-[[6-[3-methyl-4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155187522
N-(cyclobutylmethyl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 112636641
(3S)-3-[[6-[4-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153675
3-[[4-methyl-6-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155144214
propan-2-yl 3-[[4-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)phenoxy]methyl]cyclohexane-1-carboxylate
CID 142610705
trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153718
cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid
CID 59134584
N-(2-cyclopentylethyl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 112636873
(1S)-3-[2-methyl-6-[3-methyl-4-[[(4-propan-2-yl-1,3,5-triazin-2-yl)amino]methyl]-1,2-oxazol-5-yl]pyridin-1-ium-3-yl]oxycyclohexane-1-carboxylic acid
CID 142610679
trans-(1S,3S)-3-[[6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153823

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid (CID 142610672) is trans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid is Cc1cc(OC(C)C)nc(NCc2c(C)noc2-c2ccc(OC[C@H]3CCC[C@H](C(=O)O)C3)cn2)n1.
What is the InChIKey of trans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is COTBUWRRSLUAOT-OALUTQOASA-N. The full InChI is InChI=1S/C26H33N5O5/c1-15(2)35-23-10-16(3)29-26(30-23)28-13-21-17(4)31-36-24(21)22-9-8-20(12-27-22)34-14-18-6-5-7-19(11-18)25(32)33/h8-10,12,15,18-19H,5-7,11,13-14H2,1-4H3,(H,32,33)(H,28,29,30)/t18-,19-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 495.58 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[6-[3-methyl-4-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142610672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).