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

C32H38FN9O3Si — CID 67272963

IUPAC4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CN4CCN(C(=O)c5ccc(C#N)cc5F)CC4CO)c3)ncnc21
InChIInChI=1S/C32H38FN9O3Si/c1-46(2,3)13-12-45-22-41-9-7-28-30(36-21-37-31(28)41)24-16-38-42(17-24)25(6-8-34)18-39-10-11-40(19-26(39)20-43)32(44)27-5-4-23(15-35)14-29(27)33/h4-5,7,9,14,16-17,21,25-26,43H,6,10-13,18-20,22H2,1-3H3
InChIKeyFRCOVUPGZQTZKD-UHFFFAOYSA-N
MW643.80 g/mol
LogP3.89
Rot. Bonds12

About 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(hydroxymethyl)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-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile (PubChem CID 67272963) has the molecular formula C32H38FN9O3Si and a molecular weight of 643.80 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-(hydroxymethyl)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-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
PubChem CID67272963
Molecular FormulaC32H38FN9O3Si
Molecular Weight643.80 g/mol
Exact Mass643.29
IUPAC Name4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CN4CCN(C(=O)c5ccc(C#N)cc5F)CC4CO)c3)ncnc21
InChIInChI=1S/C32H38FN9O3Si/c1-46(2,3)13-12-45-22-41-9-7-28-30(36-21-37-31(28)41)24-16-38-42(17-24)25(6-8-34)18-39-10-11-40(19-26(39)20-43)32(44)27-5-4-23(15-35)14-29(27)33/h4-5,7,9,14,16-17,21,25-26,43H,6,10-13,18-20,22H2,1-3H3
InChIKeyFRCOVUPGZQTZKD-UHFFFAOYSA-N
XLogP3.89
TPSA149.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.80
LogP ≤ 53.89
H-Bond Donors ≤ 51
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-(hydroxymethyl)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-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile (CID 67272963) is 4-[4-[3-cyano-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propyl]-3-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CN4CCN(C(=O)c5ccc(C#N)cc5F)CC4CO)c3)ncnc21.
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-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile?
The InChIKey is FRCOVUPGZQTZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN9O3Si/c1-46(2,3)13-12-45-22-41-9-7-28-30(36-21-37-31(28)41)24-16-38-42(17-24)25(6-8-34)18-39-10-11-40(19-26(39)20-43)32(44)27-5-4-23(15-35)14-29(27)33/h4-5,7,9,14,16-17,21,25-26,43H,6,10-13,18-20,22H2,1-3H3.
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-(hydroxymethyl)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-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile has a molecular weight of 643.80 g/mol, XLogP of 3.89, 12 rotatable bonds, 1 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-(hydroxymethyl)piperazine-1-carbonyl]-3-fluorobenzonitrile is sourced from PubChem (CID 67272963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).