(2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol

C22H27ClN4O4 — CID 68578394

IUPAC(2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol
SMILESCc1cc(-c2nc(-c3cc(C)c(OC[C@H](O)CO)c(Cl)c3)no2)cc(NCC(C)C)n1
InChIInChI=1S/C22H27ClN4O4/c1-12(2)9-24-19-8-16(6-14(4)25-19)22-26-21(27-31-22)15-5-13(3)20(18(23)7-15)30-11-17(29)10-28/h5-8,12,17,28-29H,9-11H2,1-4H3,(H,24,25)/t17-/m1/s1
InChIKeyRFPKVMUVHMZBQE-QGZVFWFLSA-N
MW446.94 g/mol
LogP3.87
Rot. Bonds9

About (2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol

(2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol (PubChem CID 68578394) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is (2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol
PubChem CID68578394
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC Name(2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol
SMILESCc1cc(-c2nc(-c3cc(C)c(OC[C@H](O)CO)c(Cl)c3)no2)cc(NCC(C)C)n1
InChIInChI=1S/C22H27ClN4O4/c1-12(2)9-24-19-8-16(6-14(4)25-19)22-26-21(27-31-22)15-5-13(3)20(18(23)7-15)30-11-17(29)10-28/h5-8,12,17,28-29H,9-11H2,1-4H3,(H,24,25)/t17-/m1/s1
InChIKeyRFPKVMUVHMZBQE-QGZVFWFLSA-N
XLogP3.87
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol with MolForge

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Related Compounds

3-[2-chloro-4-[5-(2-ethyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
CID 68551053
3-[2-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-propylphenoxy]propane-1,2-diol
CID 68555668
N-[(2R)-3-[2-chloro-6-methyl-4-[5-[5-methyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 68763012
3-(3-chloro-5-methyl-4-propoxyphenyl)-5-(2-ethyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazole
CID 174629444
N-[(2S)-3-[2-chloro-6-methoxy-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 25030965
3-[4-[5-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]propane-1,2-diol
CID 59272939
(2S)-3-[2-chloro-4-[5-[5-(diethylaminomethyl)-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
CID 66829288
(2S)-3-[2-ethyl-6-methyl-4-[5-[6-methyl-5-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol
CID 68763893
3-[2-ethyl-4-[5-[5-ethyl-6-(2-methylpropyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
CID 68762745
1-amino-3-[2-ethyl-6-methyl-4-[5-[2-methyl-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propan-2-ol
CID 59234765
(2R)-3-[2-ethyl-4-[5-[2-methoxy-6-(2-methylpropyl)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]propane-1,2-diol
CID 68555501
N-[3-[2-ethyl-4-[3-(2-ethyl-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
CID 25031864

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol?
The IUPAC name of (2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol (CID 68578394) is (2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol?
The canonical SMILES for (2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol is Cc1cc(-c2nc(-c3cc(C)c(OC[C@H](O)CO)c(Cl)c3)no2)cc(NCC(C)C)n1.
What is the InChIKey of (2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol?
The InChIKey is RFPKVMUVHMZBQE-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-12(2)9-24-19-8-16(6-14(4)25-19)22-26-21(27-31-22)15-5-13(3)20(18(23)7-15)30-11-17(29)10-28/h5-8,12,17,28-29H,9-11H2,1-4H3,(H,24,25)/t17-/m1/s1.
What are the key properties of (2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol?
(2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol has a molecular weight of 446.94 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-chloro-6-methyl-4-[5-[2-methyl-6-(2-methylpropylamino)-4-pyridinyl]-1,2,4-oxadiazol-3-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 68578394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).