3-[(3S)-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

C29H35N9OSi — CID 70833155

IUPAC3-[(3S)-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
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCN(c5ccc6cc[nH]c6n5)C4)c3)ncnc21
InChIInChI=1S/C29H35N9OSi/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/h4-5,7,9,11,13,16,18-19,22,25H,6,8,12,14-15,17,20H2,1-3H3,(H,31,35)/t22-,25?/m0/s1
InChIKeyXIRUPQQBGHFNAS-XADRRFQNSA-N
MW553.75 g/mol
LogP5.46
Rot. Bonds10

About 3-[(3S)-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

3-[(3S)-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 (PubChem CID 70833155) has the molecular formula C29H35N9OSi and a molecular weight of 553.75 g/mol. Its IUPAC name is 3-[(3S)-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.

Molecular Properties

Compound Name3-[(3S)-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
PubChem CID70833155
Molecular FormulaC29H35N9OSi
Molecular Weight553.75 g/mol
Exact Mass553.27
IUPAC Name3-[(3S)-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
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCN(c5ccc6cc[nH]c6n5)C4)c3)ncnc21
InChIInChI=1S/C29H35N9OSi/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/h4-5,7,9,11,13,16,18-19,22,25H,6,8,12,14-15,17,20H2,1-3H3,(H,31,35)/t22-,25?/m0/s1
InChIKeyXIRUPQQBGHFNAS-XADRRFQNSA-N
XLogP5.46
TPSA113.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-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?
The IUPAC name of 3-[(3S)-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 (CID 70833155) is 3-[(3S)-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.
What is the SMILES notation for 3-[(3S)-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?
The canonical SMILES for 3-[(3S)-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 is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CCN(c5ccc6cc[nH]c6n5)C4)c3)ncnc21.
What is the InChIKey of 3-[(3S)-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?
The InChIKey is XIRUPQQBGHFNAS-XADRRFQNSA-N. The full InChI is InChI=1S/C29H35N9OSi/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/h4-5,7,9,11,13,16,18-19,22,25H,6,8,12,14-15,17,20H2,1-3H3,(H,31,35)/t22-,25?/m0/s1.
What are the key properties of 3-[(3S)-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?
3-[(3S)-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 has a molecular weight of 553.75 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-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 is sourced from PubChem (CID 70833155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).