N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

C30H46N4O4Si2 — CID 77234462

IUPACN-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)OCC1OC(n2ccc3c(NC(=O)c4ccccc4)ncnc32)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H46N4O4Si2/c1-29(2,3)39(7,8)36-19-24-23(38-40(9,10)30(4,5)6)18-25(37-24)34-17-16-22-26(31-20-32-27(22)34)33-28(35)21-14-12-11-13-15-21/h11-17,20,23-25H,18-19H2,1-10H3,(H,31,32,33,35)
InChIKeyNVMAXKHOJKIYQV-UHFFFAOYSA-N
MW582.89 g/mol
LogP7.38
Rot. Bonds8

About N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 77234462) has the molecular formula C30H46N4O4Si2 and a molecular weight of 582.89 g/mol. Its IUPAC name is N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
PubChem CID77234462
Molecular FormulaC30H46N4O4Si2
Molecular Weight582.89 g/mol
Exact Mass582.31
IUPAC NameN-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESCC(C)(C)[Si](C)(C)OCC1OC(n2ccc3c(NC(=O)c4ccccc4)ncnc32)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H46N4O4Si2/c1-29(2,3)39(7,8)36-19-24-23(38-40(9,10)30(4,5)6)18-25(37-24)34-17-16-22-26(31-20-32-27(22)34)33-28(35)21-14-12-11-13-15-21/h11-17,20,23-25H,18-19H2,1-10H3,(H,31,32,33,35)
InChIKeyNVMAXKHOJKIYQV-UHFFFAOYSA-N
XLogP7.38
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.89
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 166508240
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
[(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate
CID 163646996
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]methanolate;tributylstannanylium
CID 11657816
tert-butyl N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate
CID 90737330
N-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-8-iodopurin-6-yl]benzamide
CID 176808499
N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(2-methyl-5-oxohexan-2-yl)disulfanyl]methoxy]oxolan-2-yl]purin-6-yl]benzamide
CID 147084956
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] carbamate
CID 169201587
N-[(1R,12S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-11-oxo-15-oxa-2,4,6,9-tetrazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraen-7-yl]benzamide
CID 10718998
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
N-[1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 140914351

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (CID 77234462) is N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is CC(C)(C)[Si](C)(C)OCC1OC(n2ccc3c(NC(=O)c4ccccc4)ncnc32)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The InChIKey is NVMAXKHOJKIYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O4Si2/c1-29(2,3)39(7,8)36-19-24-23(38-40(9,10)30(4,5)6)18-25(37-24)34-17-16-22-26(31-20-32-27(22)34)33-28(35)21-14-12-11-13-15-21/h11-17,20,23-25H,18-19H2,1-10H3,(H,31,32,33,35).
What are the key properties of N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 582.89 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 77234462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).