N-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine

C29H36N4OSi — CID 140775620

IUPACN-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine
SMILESCNCC1(c2cccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)Cc2ccccc2C1
InChIInChI=1S/C29H36N4OSi/c1-30-19-29(17-23-8-5-6-9-24(23)18-29)25-11-7-10-22(16-25)27-26-12-13-33(28(26)32-20-31-27)21-34-14-15-35(2,3)4/h5-13,16,20,30H,14-15,17-19,21H2,1-4H3
InChIKeyKZTBYNSSTMDMLR-UHFFFAOYSA-N
MW484.72 g/mol
LogP5.67
Rot. Bonds9

About N-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine

N-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine (PubChem CID 140775620) has the molecular formula C29H36N4OSi and a molecular weight of 484.72 g/mol. Its IUPAC name is N-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine
PubChem CID140775620
Molecular FormulaC29H36N4OSi
Molecular Weight484.72 g/mol
Exact Mass484.27
IUPAC NameN-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine
SMILESCNCC1(c2cccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)Cc2ccccc2C1
InChIInChI=1S/C29H36N4OSi/c1-30-19-29(17-23-8-5-6-9-24(23)18-29)25-11-7-10-22(16-25)27-26-12-13-33(28(26)32-20-31-27)21-34-14-15-35(2,3)4/h5-13,16,20,30H,14-15,17-19,21H2,1-4H3
InChIKeyKZTBYNSSTMDMLR-UHFFFAOYSA-N
XLogP5.67
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine?
The IUPAC name of N-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine (CID 140775620) is N-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine is CNCC1(c2cccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)Cc2ccccc2C1.
What is the InChIKey of N-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine?
The InChIKey is KZTBYNSSTMDMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4OSi/c1-30-19-29(17-23-8-5-6-9-24(23)18-29)25-11-7-10-22(16-25)27-26-12-13-33(28(26)32-20-31-27)21-34-14-15-35(2,3)4/h5-13,16,20,30H,14-15,17-19,21H2,1-4H3.
What are the key properties of N-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine?
N-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine has a molecular weight of 484.72 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-[3-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1,3-dihydroinden-2-yl]methanamine is sourced from PubChem (CID 140775620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).