tert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C25H38N6O4Si — CID 156771457

IUPACtert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C#C[Si](C)(C)C)c4c(=O)n3C)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H38N6O4Si/c1-16-19(26-23(33)35-24(2,3)4)25(15-34-16)10-12-31(13-11-25)22-27-20-18(21(32)30(22)5)17(28-29-20)9-14-36(6,7)8/h16,19H,10-13,15H2,1-8H3,(H,26,33)(H,28,29)/t16-,19+/m0/s1
InChIKeyNSKYJVZVPSVWEB-QFBILLFUSA-N
MW514.70 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 156771457) has the molecular formula C25H38N6O4Si and a molecular weight of 514.70 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID156771457
Molecular FormulaC25H38N6O4Si
Molecular Weight514.70 g/mol
Exact Mass514.27
IUPAC Nametert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3nc4n[nH]c(C#C[Si](C)(C)C)c4c(=O)n3C)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H38N6O4Si/c1-16-19(26-23(33)35-24(2,3)4)25(15-34-16)10-12-31(13-11-25)22-27-20-18(21(32)30(22)5)17(28-29-20)9-14-36(6,7)8/h16,19H,10-13,15H2,1-8H3,(H,26,33)(H,28,29)/t16-,19+/m0/s1
InChIKeyNSKYJVZVPSVWEB-QFBILLFUSA-N
XLogP2.78
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 156771457) is tert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3nc4n[nH]c(C#C[Si](C)(C)C)c4c(=O)n3C)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is NSKYJVZVPSVWEB-QFBILLFUSA-N. The full InChI is InChI=1S/C25H38N6O4Si/c1-16-19(26-23(33)35-24(2,3)4)25(15-34-16)10-12-31(13-11-25)22-27-20-18(21(32)30(22)5)17(28-29-20)9-14-36(6,7)8/h16,19H,10-13,15H2,1-8H3,(H,26,33)(H,28,29)/t16-,19+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 514.70 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 156771457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).