7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine

C26H27N3O3S — CID 23278082

IUPAC7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine
SMILESCSc1ncnc2c1ccn2[C@H]1C[C@H](Oc2ccc(C)cc2)[C@@H](COc2ccc(C)cc2)O1
InChIInChI=1S/C26H27N3O3S/c1-17-4-8-19(9-5-17)30-15-23-22(31-20-10-6-18(2)7-11-20)14-24(32-23)29-13-12-21-25(29)27-16-28-26(21)33-3/h4-13,16,22-24H,14-15H2,1-3H3/t22-,23+,24+/m0/s1
InChIKeyDPBTUKCJLWHXJB-RBZQAINGSA-N
MW461.59 g/mol
LogP5.58
Rot. Bonds7

About 7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine

7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine (PubChem CID 23278082) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine
PubChem CID23278082
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine
SMILESCSc1ncnc2c1ccn2[C@H]1C[C@H](Oc2ccc(C)cc2)[C@@H](COc2ccc(C)cc2)O1
InChIInChI=1S/C26H27N3O3S/c1-17-4-8-19(9-5-17)30-15-23-22(31-20-10-6-18(2)7-11-20)14-24(32-23)29-13-12-21-25(29)27-16-28-26(21)33-3/h4-13,16,22-24H,14-15H2,1-3H3/t22-,23+,24+/m0/s1
InChIKeyDPBTUKCJLWHXJB-RBZQAINGSA-N
XLogP5.58
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]pyrazolo[5,4-d]pyrimidine
CID 14410737
4-chloro-7-[[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidine
CID 44579214
1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazole-4-carboxylic acid
CID 102467056
4-chloro-7-[5-(methoxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine
CID 137490930
[(2R,3S,5R)-5-(2,4-dichloropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118389441
[5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118389459
1-[1-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]triazol-4-yl]hexan-1-ol
CID 102467054
7-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynyloxolan-2-yl]methoxy]quinolin-2-amine
CID 137490903
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
[(2R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 118392955
[(2R,5R)-5-(2-amino-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171467069

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine (CID 23278082) is 7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine is CSc1ncnc2c1ccn2[C@H]1C[C@H](Oc2ccc(C)cc2)[C@@H](COc2ccc(C)cc2)O1.
What is the InChIKey of 7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine?
The InChIKey is DPBTUKCJLWHXJB-RBZQAINGSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-17-4-8-19(9-5-17)30-15-23-22(31-20-10-6-18(2)7-11-20)14-24(32-23)29-13-12-21-25(29)27-16-28-26(21)33-3/h4-13,16,22-24H,14-15H2,1-3H3/t22-,23+,24+/m0/s1.
What are the key properties of 7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine?
7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine has a molecular weight of 461.59 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4S,5R)-4-(4-methylphenoxy)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]-4-methylsulfanylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 23278082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).