methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one

C53H46N12O5 — CID 159792177

IUPACmethyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one
SMILESCCC(=O)COc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2.COC(=O)COc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2
InChIInChI=1S/C27H24N6O2.C26H22N6O3/c1-2-23(34)18-35-24-6-4-20-16-33(17-21(20)15-24)27-30-14-10-25(32-27)26-29-13-9-22(31-26)5-3-19-7-11-28-12-8-19;1-34-24(33)17-35-22-5-3-19-15-32(16-20(19)14-22)26-29-13-9-23(31-26)25-28-12-8-21(30-25)4-2-18-6-10-27-11-7-18/h3-15H,2,16-18H2,1H3;2-14H,15-17H2,1H3/b5-3+;4-2+
InChIKeyNIRVXWRNYBQEMP-CSLKWDFPSA-N
MW931.03 g/mol
LogP7.95
Rot. Bonds15

About methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one

methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one (PubChem CID 159792177) has the molecular formula C53H46N12O5 and a molecular weight of 931.03 g/mol. Its IUPAC name is methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one
PubChem CID159792177
Molecular FormulaC53H46N12O5
Molecular Weight931.03 g/mol
Exact Mass930.37
IUPAC Namemethyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one
SMILESCCC(=O)COc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2.COC(=O)COc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2
InChIInChI=1S/C27H24N6O2.C26H22N6O3/c1-2-23(34)18-35-24-6-4-20-16-33(17-21(20)15-24)27-30-14-10-25(32-27)26-29-13-9-22(31-26)5-3-19-7-11-28-12-8-19;1-34-24(33)17-35-22-5-3-19-15-32(16-20(19)14-22)26-29-13-9-23(31-26)25-28-12-8-21(30-25)4-2-18-6-10-27-11-7-18/h3-15H,2,16-18H2,1H3;2-14H,15-17H2,1H3/b5-3+;4-2+
InChIKeyNIRVXWRNYBQEMP-CSLKWDFPSA-N
XLogP7.95
TPSA197.21 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.03
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-bromo-2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
CID 151685990
4-[(E)-2-[2-[2-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine
CID 151507460
5-methoxy-2-[4-[(E)-2-[3-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-yl]-1,3-dihydroisoindole
CID 164519459
2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate
CID 167620383
methyl 2-pyridin-4-yloxyacetate
CID 90026078
methyl 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 43082820
1-(2,3-dihydro-1H-inden-5-yloxy)butan-2-one
CID 62038923
4-[(E)-2-[2-[5-(1-methylpyrazol-4-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]ethenyl]pyridin-2-amine
CID 175343477
2-(5-methoxy-1,3-dihydroisoindol-2-yl)-N-(4-pyridin-4-ylcyclohexyl)pyrimidin-4-amine
CID 129076348
(3,5-dimethoxyphenyl)-[4-[4-(4-ethoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46082012
2-(4-ethylpyrimidin-2-yl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 118447852
methyl 2-(7-methoxynaphthalen-2-yl)oxyacetate
CID 156858982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one?
The IUPAC name of methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one (CID 159792177) is methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one.
What is the SMILES notation for methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one?
The canonical SMILES for methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one is CCC(=O)COc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2.COC(=O)COc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2.
What is the InChIKey of methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one?
The InChIKey is NIRVXWRNYBQEMP-CSLKWDFPSA-N. The full InChI is InChI=1S/C27H24N6O2.C26H22N6O3/c1-2-23(34)18-35-24-6-4-20-16-33(17-21(20)15-24)27-30-14-10-25(32-27)26-29-13-9-22(31-26)5-3-19-7-11-28-12-8-19;1-34-24(33)17-35-22-5-3-19-15-32(16-20(19)14-22)26-29-13-9-23(31-26)25-28-12-8-21(30-25)4-2-18-6-10-27-11-7-18/h3-15H,2,16-18H2,1H3;2-14H,15-17H2,1H3/b5-3+;4-2+.
What are the key properties of methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one?
methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one has a molecular weight of 931.03 g/mol, XLogP of 7.95, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]acetate;1-[[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]oxy]butan-2-one is sourced from PubChem (CID 159792177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).