4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile

C33H40FN9O3Si — CID 67055040

IUPAC4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESCOCC1CN(C(=O)c2ccc(C#N)cc2F)CCN1CC(CC#N)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1
InChIInChI=1S/C33H40FN9O3Si/c1-45-21-27-20-41(33(44)28-6-5-24(16-36)15-30(28)34)12-11-40(27)19-26(7-9-35)43-18-25(17-39-43)31-29-8-10-42(32(29)38-22-37-31)23-46-13-14-47(2,3)4/h5-6,8,10,15,17-18,22,26-27H,7,11-14,19-21,23H2,1-4H3
InChIKeyCMFPHWRXZGGNSN-UHFFFAOYSA-N
MW657.83 g/mol
LogP4.55
Rot. Bonds13

About 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile

4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile (PubChem CID 67055040) has the molecular formula C33H40FN9O3Si and a molecular weight of 657.83 g/mol. Its IUPAC name is 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
PubChem CID67055040
Molecular FormulaC33H40FN9O3Si
Molecular Weight657.83 g/mol
Exact Mass657.30
IUPAC Name4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESCOCC1CN(C(=O)c2ccc(C#N)cc2F)CCN1CC(CC#N)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1
InChIInChI=1S/C33H40FN9O3Si/c1-45-21-27-20-41(33(44)28-6-5-24(16-36)15-30(28)34)12-11-40(27)19-26(7-9-35)43-18-25(17-39-43)31-29-8-10-42(32(29)38-22-37-31)23-46-13-14-47(2,3)4/h5-6,8,10,15,17-18,22,26-27H,7,11-14,19-21,23H2,1-4H3
InChIKeyCMFPHWRXZGGNSN-UHFFFAOYSA-N
XLogP4.55
TPSA138.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.83
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile (CID 67055040) is 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile is COCC1CN(C(=O)c2ccc(C#N)cc2F)CCN1CC(CC#N)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.
What is the InChIKey of 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The InChIKey is CMFPHWRXZGGNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN9O3Si/c1-45-21-27-20-41(33(44)28-6-5-24(16-36)15-30(28)34)12-11-40(27)19-26(7-9-35)43-18-25(17-39-43)31-29-8-10-42(32(29)38-22-37-31)23-46-13-14-47(2,3)4/h5-6,8,10,15,17-18,22,26-27H,7,11-14,19-21,23H2,1-4H3.
What are the key properties of 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile has a molecular weight of 657.83 g/mol, XLogP of 4.55, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(methoxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile is sourced from PubChem (CID 67055040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).