7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine

C48H54N6O5Si — CID 174001203

IUPAC7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2c(-n2cccn2)cn3[C@H]2CC(O[Si](C)(C)C(C)(C)C)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(OC)c1
InChIInChI=1S/C48H54N6O5Si/c1-47(2,3)60(6,7)59-41-29-43(58-42(41)32-57-48(35-18-11-8-12-19-35,36-20-13-9-14-21-36)37-22-15-10-16-23-37)53-31-39(54-27-17-26-52-54)44-45(50-33-51-46(44)53)49-30-34-24-25-38(55-4)28-40(34)56-5/h8-28,31,33,41-43H,29-30,32H2,1-7H3,(H,49,50,51)/t41?,42-,43-/m1/s1
InChIKeyXGSLYIGZUUCHQD-LTSQTOAOSA-N
MW823.08 g/mol
LogP9.93
Rot. Bonds15

About 7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine

7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 174001203) has the molecular formula C48H54N6O5Si and a molecular weight of 823.08 g/mol. Its IUPAC name is 7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID174001203
Molecular FormulaC48H54N6O5Si
Molecular Weight823.08 g/mol
Exact Mass822.39
IUPAC Name7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2c(-n2cccn2)cn3[C@H]2CC(O[Si](C)(C)C(C)(C)C)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(OC)c1
InChIInChI=1S/C48H54N6O5Si/c1-47(2,3)60(6,7)59-41-29-43(58-42(41)32-57-48(35-18-11-8-12-19-35,36-20-13-9-14-21-36)37-22-15-10-16-23-37)53-31-39(54-27-17-26-52-54)44-45(50-33-51-46(44)53)49-30-34-24-25-38(55-4)28-40(34)56-5/h8-28,31,33,41-43H,29-30,32H2,1-7H3,(H,49,50,51)/t41?,42-,43-/m1/s1
InChIKeyXGSLYIGZUUCHQD-LTSQTOAOSA-N
XLogP9.93
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.08
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 174001203) is 7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c2c(-n2cccn2)cn3[C@H]2CC(O[Si](C)(C)C(C)(C)C)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(OC)c1.
What is the InChIKey of 7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XGSLYIGZUUCHQD-LTSQTOAOSA-N. The full InChI is InChI=1S/C48H54N6O5Si/c1-47(2,3)60(6,7)59-41-29-43(58-42(41)32-57-48(35-18-11-8-12-19-35,36-20-13-9-14-21-36)37-22-15-10-16-23-37)53-31-39(54-27-17-26-52-54)44-45(50-33-51-46(44)53)49-30-34-24-25-38(55-4)28-40(34)56-5/h8-28,31,33,41-43H,29-30,32H2,1-7H3,(H,49,50,51)/t41?,42-,43-/m1/s1.
What are the key properties of 7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 823.08 g/mol, XLogP of 9.93, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(trityloxymethyl)oxolan-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-pyrazol-1-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 174001203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).