7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine

C34H40N4O3SSi — CID 172691614

IUPAC7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC#Cc1cn([C@@H]2S[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(N)c12
InChIInChI=1S/C34H40N4O3SSi/c1-7-8-15-23-20-38(31-27(23)30(35)36-22-37-31)32-29-28(40-34(5,6)41-29)26(42-32)21-39-43(33(2,3)4,24-16-11-9-12-17-24)25-18-13-10-14-19-25/h9-14,16-20,22,26,28-29,32H,7,21H2,1-6H3,(H2,35,36,37)/t26-,28-,29-,32-/m1/s1
InChIKeyBTGJAWNWALCMFX-DWCTZGTLSA-N
MW612.87 g/mol
LogP5.49
Rot. Bonds6

About 7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 172691614) has the molecular formula C34H40N4O3SSi and a molecular weight of 612.87 g/mol. Its IUPAC name is 7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID172691614
Molecular FormulaC34H40N4O3SSi
Molecular Weight612.87 g/mol
Exact Mass612.26
IUPAC Name7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC#Cc1cn([C@@H]2S[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(N)c12
InChIInChI=1S/C34H40N4O3SSi/c1-7-8-15-23-20-38(31-27(23)30(35)36-22-37-31)32-29-28(40-34(5,6)41-29)26(42-32)21-39-43(33(2,3)4,24-16-11-9-12-17-24)25-18-13-10-14-19-25/h9-14,16-20,22,26,28-29,32H,7,21H2,1-6H3,(H2,35,36,37)/t26-,28-,29-,32-/m1/s1
InChIKeyBTGJAWNWALCMFX-DWCTZGTLSA-N
XLogP5.49
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.87
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

[(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
CID 155738646
5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 155086997
[(3aR,6R,6aR)-2,2,4,4-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 135012265
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-3,4-diol
CID 11081703
[(3aS,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-thieno[3,4-d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
CID 153401744
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
[(3aR,4R,6R,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydroselenopheno[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 102103458
ethyl (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 102120982
(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 101444428
(2R,5R)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 70810152
(3aS,5S,6R,6aS)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10960947
[(3aR,4S,6R,6aS)-2,2,4-trimethyl-6-(4-phenoxypyrrolo[2,3-d]pyrimidin-7-yl)-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
CID 156705305

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine (CID 172691614) is 7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine is CCC#Cc1cn([C@@H]2S[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(N)c12.
What is the InChIKey of 7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BTGJAWNWALCMFX-DWCTZGTLSA-N. The full InChI is InChI=1S/C34H40N4O3SSi/c1-7-8-15-23-20-38(31-27(23)30(35)36-22-37-31)32-29-28(40-34(5,6)41-29)26(42-32)21-39-43(33(2,3)4,24-16-11-9-12-17-24)25-18-13-10-14-19-25/h9-14,16-20,22,26,28-29,32H,7,21H2,1-6H3,(H2,35,36,37)/t26-,28-,29-,32-/m1/s1.
What are the key properties of 7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 612.87 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-5-but-1-ynylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 172691614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).