7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate

C36H43N11O3Si — CID 66821145

IUPAC7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5ccc6cc[nH]c6n5)C4)c3)ncnc21.O.On1cccc2ccnc1-2
InChIInChI=1S/C29H35N9OSi.C7H6N2O.H2O/c1-40(2,3)15-14-39-20-37-13-9-24-27(32-19-33-29(24)37)23-16-34-38(18-23)25(6-10-30)22-8-12-36(17-22)26-5-4-21-7-11-31-28(21)35-26;10-9-5-1-2-6-3-4-8-7(6)9;/h4-5,7,9,11,13,16,18-19,22,25H,6,8,12,14-15,17,20H2,1-3H3,(H,31,35);1-5,10H;1H2
InChIKeyRJAMEYJJZBHQPU-UHFFFAOYSA-N
MW705.90 g/mol
LogP5.87
Rot. Bonds10

About 7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate

7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate (PubChem CID 66821145) has the molecular formula C36H43N11O3Si and a molecular weight of 705.90 g/mol. Its IUPAC name is 7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate.

Molecular Properties

Compound Name7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate
PubChem CID66821145
Molecular FormulaC36H43N11O3Si
Molecular Weight705.90 g/mol
Exact Mass705.33
IUPAC Name7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5ccc6cc[nH]c6n5)C4)c3)ncnc21.O.On1cccc2ccnc1-2
InChIInChI=1S/C29H35N9OSi.C7H6N2O.H2O/c1-40(2,3)15-14-39-20-37-13-9-24-27(32-19-33-29(24)37)23-16-34-38(18-23)25(6-10-30)22-8-12-36(17-22)26-5-4-21-7-11-31-28(21)35-26;10-9-5-1-2-6-3-4-8-7(6)9;/h4-5,7,9,11,13,16,18-19,22,25H,6,8,12,14-15,17,20H2,1-3H3,(H,31,35);1-5,10H;1H2
InChIKeyRJAMEYJJZBHQPU-UHFFFAOYSA-N
XLogP5.87
TPSA183.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.90
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate?
The IUPAC name of 7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate (CID 66821145) is 7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate.
What is the SMILES notation for 7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate?
The canonical SMILES for 7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCN(c5ccc6cc[nH]c6n5)C4)c3)ncnc21.O.On1cccc2ccnc1-2.
What is the InChIKey of 7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate?
The InChIKey is RJAMEYJJZBHQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9OSi.C7H6N2O.H2O/c1-40(2,3)15-14-39-20-37-13-9-24-27(32-19-33-29(24)37)23-16-34-38(18-23)25(6-10-30)22-8-12-36(17-22)26-5-4-21-7-11-31-28(21)35-26;10-9-5-1-2-6-3-4-8-7(6)9;/h4-5,7,9,11,13,16,18-19,22,25H,6,8,12,14-15,17,20H2,1-3H3,(H,31,35);1-5,10H;1H2.
What are the key properties of 7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate?
7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate has a molecular weight of 705.90 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxypyrrolo[2,3-b]pyridine;3-[1-(1H-pyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;hydrate is sourced from PubChem (CID 66821145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).