[(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol

C61H74N4O7SSi2 — CID 160980862

IUPAC[(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol
SMILESCC1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](n2ccc3c(NC4CCc5ccccc54)ncnc32)[C@H]1O.CC1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]2OS(=O)(=O)O[C@@H]12
InChIInChI=1S/C38H44N4O2Si.C23H30O5SSi/c1-26-28(24-44-45(38(2,3)4,29-14-7-5-8-15-29)30-16-9-6-10-17-30)23-34(35(26)43)42-22-21-32-36(39-25-40-37(32)42)41-33-20-19-27-13-11-12-18-31(27)33;1-17-18(15-21-22(17)28-29(24,25)27-21)16-26-30(23(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,21-22,25-26,28,33-35,43H,19-20,23-24H2,1-4H3,(H,39,40,41);5-14,17-18,21-22H,15-16H2,1-4H3/t26?,28-,33?,34+,35-;17?,18-,21-,22-/m00/s1
InChIKeySZMMGMNOYKRCIQ-SHIISWKCSA-N
MW1063.52 g/mol
LogP9.91
Rot. Bonds13

About [(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol

[(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol (PubChem CID 160980862) has the molecular formula C61H74N4O7SSi2 and a molecular weight of 1063.52 g/mol. Its IUPAC name is [(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol.

Molecular Properties

Compound Name[(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol
PubChem CID160980862
Molecular FormulaC61H74N4O7SSi2
Molecular Weight1063.52 g/mol
Exact Mass1062.48
IUPAC Name[(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol
SMILESCC1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](n2ccc3c(NC4CCc5ccccc54)ncnc32)[C@H]1O.CC1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]2OS(=O)(=O)O[C@@H]12
InChIInChI=1S/C38H44N4O2Si.C23H30O5SSi/c1-26-28(24-44-45(38(2,3)4,29-14-7-5-8-15-29)30-16-9-6-10-17-30)23-34(35(26)43)42-22-21-32-36(39-25-40-37(32)42)41-33-20-19-27-13-11-12-18-31(27)33;1-17-18(15-21-22(17)28-29(24,25)27-21)16-26-30(23(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,21-22,25-26,28,33-35,43H,19-20,23-24H2,1-4H3,(H,39,40,41);5-14,17-18,21-22H,15-16H2,1-4H3/t26?,28-,33?,34+,35-;17?,18-,21-,22-/m00/s1
InChIKeySZMMGMNOYKRCIQ-SHIISWKCSA-N
XLogP9.91
TPSA134.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.52
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol with MolForge

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Related Compounds

7-[(1R,3S,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxy]cyclopentyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134944488
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentan-1-ol
CID 166640211
(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)cyclopentan-1-ol
CID 58944696
[(1S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 88557248
[(1R,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopent-2-en-1-yl]methanol
CID 66618064
7-cyclopentyl-N-(2,3-dihydro-1H-inden-1-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 78021068
4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1R,3S,4S)-3-hydroxy-4-[[methyl(sulfamoyl)amino]methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidine
CID 58944568
(E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid
CID 87076704
[(4aS,6R,7S,7aR)-6-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-7-yl]oxy-phenoxymethanethione
CID 138958205
[(2S,5R)-5-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl sulfamate
CID 88934639
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 71523682
[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[2-(2-propoxyethoxy)ethoxy]cyclopentyl]methyl sulfamate;methane
CID 158908853

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol?
The IUPAC name of [(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol (CID 160980862) is [(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol.
What is the SMILES notation for [(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol?
The canonical SMILES for [(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol is CC1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H](n2ccc3c(NC4CCc5ccccc54)ncnc32)[C@H]1O.CC1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]2OS(=O)(=O)O[C@@H]12.
What is the InChIKey of [(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol?
The InChIKey is SZMMGMNOYKRCIQ-SHIISWKCSA-N. The full InChI is InChI=1S/C38H44N4O2Si.C23H30O5SSi/c1-26-28(24-44-45(38(2,3)4,29-14-7-5-8-15-29)30-16-9-6-10-17-30)23-34(35(26)43)42-22-21-32-36(39-25-40-37(32)42)41-33-20-19-27-13-11-12-18-31(27)33;1-17-18(15-21-22(17)28-29(24,25)27-21)16-26-30(23(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-18,21-22,25-26,28,33-35,43H,19-20,23-24H2,1-4H3,(H,39,40,41);5-14,17-18,21-22H,15-16H2,1-4H3/t26?,28-,33?,34+,35-;17?,18-,21-,22-/m00/s1.
What are the key properties of [(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol?
[(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol has a molecular weight of 1063.52 g/mol, XLogP of 9.91, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6aS)-4-methyl-2,2-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3,2]dioxathiol-5-yl]methoxy-tert-butyl-diphenylsilane;(1S,3R,5R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-(2,3-dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylcyclopentan-1-ol is sourced from PubChem (CID 160980862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).