[3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid

C21H32N8O3Si — CID 89457138

IUPAC[3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid
SMILESCn1cc(Nc2nc(NC3CC(NC(=O)O)C3)c3ccn(COCC[Si](C)(C)C)c3n2)cn1
InChIInChI=1S/C21H32N8O3Si/c1-28-12-16(11-22-28)24-20-26-18(23-14-9-15(10-14)25-21(30)31)17-5-6-29(19(17)27-20)13-32-7-8-33(2,3)4/h5-6,11-12,14-15,25H,7-10,13H2,1-4H3,(H,30,31)(H2,23,24,26,27)
InChIKeyQLMOGFFKJFIKRE-UHFFFAOYSA-N
MW472.63 g/mol
LogP3.43
Rot. Bonds10

About [3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid

[3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid (PubChem CID 89457138) has the molecular formula C21H32N8O3Si and a molecular weight of 472.63 g/mol. Its IUPAC name is [3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid
PubChem CID89457138
Molecular FormulaC21H32N8O3Si
Molecular Weight472.63 g/mol
Exact Mass472.24
IUPAC Name[3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid
SMILESCn1cc(Nc2nc(NC3CC(NC(=O)O)C3)c3ccn(COCC[Si](C)(C)C)c3n2)cn1
InChIInChI=1S/C21H32N8O3Si/c1-28-12-16(11-22-28)24-20-26-18(23-14-9-15(10-14)25-21(30)31)17-5-6-29(19(17)27-20)13-32-7-8-33(2,3)4/h5-6,11-12,14-15,25H,7-10,13H2,1-4H3,(H,30,31)(H2,23,24,26,27)
InChIKeyQLMOGFFKJFIKRE-UHFFFAOYSA-N
XLogP3.43
TPSA131.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid?
The IUPAC name of [3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid (CID 89457138) is [3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid.
What is the SMILES notation for [3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid?
The canonical SMILES for [3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid is Cn1cc(Nc2nc(NC3CC(NC(=O)O)C3)c3ccn(COCC[Si](C)(C)C)c3n2)cn1.
What is the InChIKey of [3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid?
The InChIKey is QLMOGFFKJFIKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N8O3Si/c1-28-12-16(11-22-28)24-20-26-18(23-14-9-15(10-14)25-21(30)31)17-5-6-29(19(17)27-20)13-32-7-8-33(2,3)4/h5-6,11-12,14-15,25H,7-10,13H2,1-4H3,(H,30,31)(H2,23,24,26,27).
What are the key properties of [3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid?
[3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid has a molecular weight of 472.63 g/mol, XLogP of 3.43, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid is sourced from PubChem (CID 89457138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).