3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid

C40H56N12O8Si2 — CID 69367326

IUPAC3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC(=O)O)CC(=O)O)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC(N)=O)CC(N)=O)c3)ncnc21
InChIInChI=1S/C20H29N7O3Si.C20H27N5O5Si/c1-31(2,3)7-6-30-13-26-5-4-16-19(23-12-24-20(16)26)14-10-25-27(11-14)15(8-17(21)28)9-18(22)29;1-31(2,3)7-6-30-13-24-5-4-16-19(21-12-22-20(16)24)14-10-23-25(11-14)15(8-17(26)27)9-18(28)29/h4-5,10-12,15H,6-9,13H2,1-3H3,(H2,21,28)(H2,22,29);4-5,10-12,15H,6-9,13H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyDDXLRDFKJQSQSY-UHFFFAOYSA-N
MW889.14 g/mol
LogP5.00
Rot. Bonds22

About 3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid

3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid (PubChem CID 69367326) has the molecular formula C40H56N12O8Si2 and a molecular weight of 889.14 g/mol. Its IUPAC name is 3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid.

Molecular Properties

Compound Name3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid
PubChem CID69367326
Molecular FormulaC40H56N12O8Si2
Molecular Weight889.14 g/mol
Exact Mass888.39
IUPAC Name3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC(=O)O)CC(=O)O)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC(N)=O)CC(N)=O)c3)ncnc21
InChIInChI=1S/C20H29N7O3Si.C20H27N5O5Si/c1-31(2,3)7-6-30-13-26-5-4-16-19(23-12-24-20(16)26)14-10-25-27(11-14)15(8-17(21)28)9-18(22)29;1-31(2,3)7-6-30-13-24-5-4-16-19(21-12-22-20(16)24)14-10-23-25(11-14)15(8-17(26)27)9-18(28)29/h4-5,10-12,15H,6-9,13H2,1-3H3,(H2,21,28)(H2,22,29);4-5,10-12,15H,6-9,13H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyDDXLRDFKJQSQSY-UHFFFAOYSA-N
XLogP5.00
TPSA276.30 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.14
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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'}

Analyze 3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid?
The IUPAC name of 3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid (CID 69367326) is 3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid.
What is the SMILES notation for 3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid?
The canonical SMILES for 3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC(=O)O)CC(=O)O)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC(N)=O)CC(N)=O)c3)ncnc21.
What is the InChIKey of 3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid?
The InChIKey is DDXLRDFKJQSQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3Si.C20H27N5O5Si/c1-31(2,3)7-6-30-13-26-5-4-16-19(23-12-24-20(16)26)14-10-25-27(11-14)15(8-17(21)28)9-18(22)29;1-31(2,3)7-6-30-13-24-5-4-16-19(21-12-22-20(16)24)14-10-23-25(11-14)15(8-17(26)27)9-18(28)29/h4-5,10-12,15H,6-9,13H2,1-3H3,(H2,21,28)(H2,22,29);4-5,10-12,15H,6-9,13H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid?
3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid has a molecular weight of 889.14 g/mol, XLogP of 5.00, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanediamide;3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pentanedioic acid is sourced from PubChem (CID 69367326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).