1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea

C35H45ClN6O4Si — CID 67203446

IUPAC1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea
SMILESCC(COc1ccc(-c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ncnc3n2COCC[Si](C)(C)C)cc1)N1CCCC1
InChIInChI=1S/C35H45ClN6O4Si/c1-24(41-15-5-6-16-41)21-45-27-11-7-25(8-12-27)32-20-29-33(42(32)23-44-17-18-47(2,3)4)37-22-38-34(29)46-28-13-14-31(30(36)19-28)40-35(43)39-26-9-10-26/h7-8,11-14,19-20,22,24,26H,5-6,9-10,15-18,21,23H2,1-4H3,(H2,39,40,43)
InChIKeyWVZVFINKWTXFCO-UHFFFAOYSA-N
MW677.32 g/mol
LogP8.00
Rot. Bonds14

About 1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea

1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea (PubChem CID 67203446) has the molecular formula C35H45ClN6O4Si and a molecular weight of 677.32 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea
PubChem CID67203446
Molecular FormulaC35H45ClN6O4Si
Molecular Weight677.32 g/mol
Exact Mass676.30
IUPAC Name1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea
SMILESCC(COc1ccc(-c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ncnc3n2COCC[Si](C)(C)C)cc1)N1CCCC1
InChIInChI=1S/C35H45ClN6O4Si/c1-24(41-15-5-6-16-41)21-45-27-11-7-25(8-12-27)32-20-29-33(42(32)23-44-17-18-47(2,3)4)37-22-38-34(29)46-28-13-14-31(30(36)19-28)40-35(43)39-26-9-10-26/h7-8,11-14,19-20,22,24,26H,5-6,9-10,15-18,21,23H2,1-4H3,(H2,39,40,43)
InChIKeyWVZVFINKWTXFCO-UHFFFAOYSA-N
XLogP8.00
TPSA102.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.32
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea?
The IUPAC name of 1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea (CID 67203446) is 1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea is CC(COc1ccc(-c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ncnc3n2COCC[Si](C)(C)C)cc1)N1CCCC1.
What is the InChIKey of 1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea?
The InChIKey is WVZVFINKWTXFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClN6O4Si/c1-24(41-15-5-6-16-41)21-45-27-11-7-25(8-12-27)32-20-29-33(42(32)23-44-17-18-47(2,3)4)37-22-38-34(29)46-28-13-14-31(30(36)19-28)40-35(43)39-26-9-10-26/h7-8,11-14,19-20,22,24,26H,5-6,9-10,15-18,21,23H2,1-4H3,(H2,39,40,43).
What are the key properties of 1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea?
1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea has a molecular weight of 677.32 g/mol, XLogP of 8.00, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea is sourced from PubChem (CID 67203446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).