1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile

C37H47ClN6O2Si — CID 153257640

IUPAC1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile
SMILESCC1(CO[Si](C)(C)C(C)(C)C)CCc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)cc5c4ccn5CCCN4CCOCC4)n3)cc21
InChIInChI=1S/C37H47ClN6O2Si/c1-36(2,3)47(5,6)46-25-37(4)11-8-29-27(24-39)20-26(21-31(29)37)32-9-12-40-35(41-32)42-33-22-28(38)23-34-30(33)10-15-44(34)14-7-13-43-16-18-45-19-17-43/h9-10,12,15,20-23H,7-8,11,13-14,16-19,25H2,1-6H3,(H,40,41,42)
InChIKeyWUOYKBQVYJFGSB-UHFFFAOYSA-N
MW671.36 g/mol
LogP8.31
Rot. Bonds10

About 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile

1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile (PubChem CID 153257640) has the molecular formula C37H47ClN6O2Si and a molecular weight of 671.36 g/mol. Its IUPAC name is 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile.

Molecular Properties

Compound Name1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile
PubChem CID153257640
Molecular FormulaC37H47ClN6O2Si
Molecular Weight671.36 g/mol
Exact Mass670.32
IUPAC Name1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile
SMILESCC1(CO[Si](C)(C)C(C)(C)C)CCc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)cc5c4ccn5CCCN4CCOCC4)n3)cc21
InChIInChI=1S/C37H47ClN6O2Si/c1-36(2,3)47(5,6)46-25-37(4)11-8-29-27(24-39)20-26(21-31(29)37)32-9-12-40-35(41-32)42-33-22-28(38)23-34-30(33)10-15-44(34)14-7-13-43-16-18-45-19-17-43/h9-10,12,15,20-23H,7-8,11,13-14,16-19,25H2,1-6H3,(H,40,41,42)
InChIKeyWUOYKBQVYJFGSB-UHFFFAOYSA-N
XLogP8.31
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.36
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-1,2-dihydroinden-5-yl]pyrimidin-2-yl]amino]-1-methyl-N-(oxan-4-yl)pyrazole-3-carboxamide
CID 159317626
6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
CID 158844139
CID 156662383
CID 156662383
(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-5-[2-[[2-methyl-5-(1-methylpiperidin-4-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
CID 153471941
CID 156662385
CID 156662385
CID 156662230
CID 156662230
(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[2-[[1-(2,2-difluoroethyl)-3-[(4-methylpiperazin-1-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145428287
CID 153471855
CID 153471855
CID 153281637
CID 153281637
CID 149365579
CID 149365579
6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
CID 158678717
tert-butyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-cyano-3-methyl-5-[2-[[1-methyl-5-(4-methylmorpholin-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
CID 153281685

Frequently Asked Questions

What is the IUPAC name of 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile?
The IUPAC name of 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile (CID 153257640) is 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile.
What is the SMILES notation for 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile?
The canonical SMILES for 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile is CC1(CO[Si](C)(C)C(C)(C)C)CCc2c(C#N)cc(-c3ccnc(Nc4cc(Cl)cc5c4ccn5CCCN4CCOCC4)n3)cc21.
What is the InChIKey of 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile?
The InChIKey is WUOYKBQVYJFGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClN6O2Si/c1-36(2,3)47(5,6)46-25-37(4)11-8-29-27(24-39)20-26(21-31(29)37)32-9-12-40-35(41-32)42-33-22-28(38)23-34-30(33)10-15-44(34)14-7-13-43-16-18-45-19-17-43/h9-10,12,15,20-23H,7-8,11,13-14,16-19,25H2,1-6H3,(H,40,41,42).
What are the key properties of 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile?
1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile has a molecular weight of 671.36 g/mol, XLogP of 8.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[2-[[6-chloro-1-(3-morpholin-4-ylpropyl)indol-4-yl]amino]pyrimidin-4-yl]-1-methyl-2,3-dihydroindene-4-carbonitrile is sourced from PubChem (CID 153257640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).