bis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane

C108H136N18O19Si3 — CID 159470109

IUPACbis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane
SMILESC.C.C.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCCC4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/3C23H32N6OSi.2C18H14O8.3CH4/c3*1-31(2,3)13-12-30-17-28-11-9-20-22(25-16-26-23(20)28)19-14-27-29(15-19)21(8-10-24)18-6-4-5-7-18;2*19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;;;/h3*9,11,14-16,18,21H,4-8,12-13,17H2,1-3H3;2*1-10,13-14H,(H,19,20)(H,21,22);3*1H4/t2*21-;;2*13-,14-;;;/m11.00.../s1
InChIKeyLVRRDCBJYVPQOY-RMGUBVHESA-N
MW2074.64 g/mol
LogP20.88
Rot. Bonds41

About bis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane

bis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane (PubChem CID 159470109) has the molecular formula C108H136N18O19Si3 and a molecular weight of 2074.64 g/mol. Its IUPAC name is bis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane.

Molecular Properties

Compound Namebis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane
PubChem CID159470109
Molecular FormulaC108H136N18O19Si3
Molecular Weight2074.64 g/mol
Exact Mass2072.95
IUPAC Namebis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane
SMILESC.C.C.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCCC4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/3C23H32N6OSi.2C18H14O8.3CH4/c3*1-31(2,3)13-12-30-17-28-11-9-20-22(25-16-26-23(20)28)19-14-27-29(15-19)21(8-10-24)18-6-4-5-7-18;2*19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;;;/h3*9,11,14-16,18,21H,4-8,12-13,17H2,1-3H3;2*1-10,13-14H,(H,19,20)(H,21,22);3*1H4/t2*21-;;2*13-,14-;;;/m11.00.../s1
InChIKeyLVRRDCBJYVPQOY-RMGUBVHESA-N
XLogP20.88
TPSA499.05 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds41
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002074.64
LogP ≤ 520.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze bis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane?
The IUPAC name of bis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane (CID 159470109) is bis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane.
What is the SMILES notation for bis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane?
The canonical SMILES for bis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane is C.C.C.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)C4CCCC4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn([C@H](CC#N)C4CCCC4)c3)ncnc21.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of bis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane?
The InChIKey is LVRRDCBJYVPQOY-RMGUBVHESA-N. The full InChI is InChI=1S/3C23H32N6OSi.2C18H14O8.3CH4/c3*1-31(2,3)13-12-30-17-28-11-9-20-22(25-16-26-23(20)28)19-14-27-29(15-19)21(8-10-24)18-6-4-5-7-18;2*19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;;;/h3*9,11,14-16,18,21H,4-8,12-13,17H2,1-3H3;2*1-10,13-14H,(H,19,20)(H,21,22);3*1H4/t2*21-;;2*13-,14-;;;/m11.00.../s1.
What are the key properties of bis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane?
bis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane has a molecular weight of 2074.64 g/mol, XLogP of 20.88, 41 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile);3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;bis((2S,3S)-2,3-dibenzoyloxybutanedioic acid);methane is sourced from PubChem (CID 159470109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).