8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

C29H35N5O4Si — CID 66822570

IUPAC8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(c3cnn4c(N)ncnc34)[C@@H]2O1
InChIInChI=1S/C29H35N5O4Si/c1-28(2,3)39(19-12-8-6-9-13-19,20-14-10-7-11-15-20)35-17-22-24-25(38-29(4,5)37-24)23(36-22)21-16-33-34-26(21)31-18-32-27(34)30/h6-16,18,22-25H,17H2,1-5H3,(H2,30,31,32)/t22-,23?,24-,25+/m1/s1
InChIKeyMUTWAGOMGCLMFN-IWUGNULFSA-N
MW545.72 g/mol
LogP3.24
Rot. Bonds6

About 8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 66822570) has the molecular formula C29H35N5O4Si and a molecular weight of 545.72 g/mol. Its IUPAC name is 8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID66822570
Molecular FormulaC29H35N5O4Si
Molecular Weight545.72 g/mol
Exact Mass545.25
IUPAC Name8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(c3cnn4c(N)ncnc34)[C@@H]2O1
InChIInChI=1S/C29H35N5O4Si/c1-28(2,3)39(19-12-8-6-9-13-19,20-14-10-7-11-15-20)35-17-22-24-25(38-29(4,5)37-24)23(36-22)21-16-33-34-26(21)31-18-32-27(34)30/h6-16,18,22-25H,17H2,1-5H3,(H2,30,31,32)/t22-,23?,24-,25+/m1/s1
InChIKeyMUTWAGOMGCLMFN-IWUGNULFSA-N
XLogP3.24
TPSA106.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 66822570) is 8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is CC1(C)O[C@@H]2[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(c3cnn4c(N)ncnc34)[C@@H]2O1.
What is the InChIKey of 8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is MUTWAGOMGCLMFN-IWUGNULFSA-N. The full InChI is InChI=1S/C29H35N5O4Si/c1-28(2,3)39(19-12-8-6-9-13-19,20-14-10-7-11-15-20)35-17-22-24-25(38-29(4,5)37-24)23(36-22)21-16-33-34-26(21)31-18-32-27(34)30/h6-16,18,22-25H,17H2,1-5H3,(H2,30,31,32)/t22-,23?,24-,25+/m1/s1.
What are the key properties of 8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 545.72 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 66822570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).