2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C16H22ClN5OSi — CID 142416386

IUPAC2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESC[Si](C)(C)CCOCn1cc(C#N)c2c(NC3CC3)nc(Cl)nc21
InChIInChI=1S/C16H22ClN5OSi/c1-24(2,3)7-6-23-10-22-9-11(8-18)13-14(19-12-4-5-12)20-16(17)21-15(13)22/h9,12H,4-7,10H2,1-3H3,(H,19,20,21)
InChIKeyAAAYOJCSKLCTFI-UHFFFAOYSA-N
MW363.93 g/mol
LogP3.84
Rot. Bonds7

About 2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 142416386) has the molecular formula C16H22ClN5OSi and a molecular weight of 363.93 g/mol. Its IUPAC name is 2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID142416386
Molecular FormulaC16H22ClN5OSi
Molecular Weight363.93 g/mol
Exact Mass363.13
IUPAC Name2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESC[Si](C)(C)CCOCn1cc(C#N)c2c(NC3CC3)nc(Cl)nc21
InChIInChI=1S/C16H22ClN5OSi/c1-24(2,3)7-6-23-10-22-9-11(8-18)13-14(19-12-4-5-12)20-16(17)21-15(13)22/h9,12H,4-7,10H2,1-3H3,(H,19,20,21)
InChIKeyAAAYOJCSKLCTFI-UHFFFAOYSA-N
XLogP3.84
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 142416386) is 2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is C[Si](C)(C)CCOCn1cc(C#N)c2c(NC3CC3)nc(Cl)nc21.
What is the InChIKey of 2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is AAAYOJCSKLCTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5OSi/c1-24(2,3)7-6-23-10-22-9-11(8-18)13-14(19-12-4-5-12)20-16(17)21-15(13)22/h9,12H,4-7,10H2,1-3H3,(H,19,20,21).
What are the key properties of 2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 363.93 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 142416386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).