5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine

C29H38FN7OSi — CID 77396098

IUPAC5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine
SMILESCN(c1ccc(NCc2ccc(F)cc2)cn1)C1CCN(c2ncnc3c2ccn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C29H38FN7OSi/c1-35(27-10-9-24(18-32-27)31-17-22-5-7-23(30)8-6-22)25-11-13-36(19-25)28-26-12-14-37(29(26)34-20-33-28)21-38-15-16-39(2,3)4/h5-10,12,14,18,20,25,31H,11,13,15-17,19,21H2,1-4H3
InChIKeyNNMDFHVVHNTIGJ-UHFFFAOYSA-N
MW547.76 g/mol
LogP5.60
Rot. Bonds11

About 5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine

5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine (PubChem CID 77396098) has the molecular formula C29H38FN7OSi and a molecular weight of 547.76 g/mol. Its IUPAC name is 5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine.

Molecular Properties

Compound Name5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine
PubChem CID77396098
Molecular FormulaC29H38FN7OSi
Molecular Weight547.76 g/mol
Exact Mass547.29
IUPAC Name5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine
SMILESCN(c1ccc(NCc2ccc(F)cc2)cn1)C1CCN(c2ncnc3c2ccn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C29H38FN7OSi/c1-35(27-10-9-24(18-32-27)31-17-22-5-7-23(30)8-6-22)25-11-13-36(19-25)28-26-12-14-37(29(26)34-20-33-28)21-38-15-16-39(2,3)4/h5-10,12,14,18,20,25,31H,11,13,15-17,19,21H2,1-4H3
InChIKeyNNMDFHVVHNTIGJ-UHFFFAOYSA-N
XLogP5.60
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.76
LogP ≤ 55.60
H-Bond Donors ≤ 51
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 5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine?
The IUPAC name of 5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine (CID 77396098) is 5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine.
What is the SMILES notation for 5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine?
The canonical SMILES for 5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine is CN(c1ccc(NCc2ccc(F)cc2)cn1)C1CCN(c2ncnc3c2ccn3COCC[Si](C)(C)C)C1.
What is the InChIKey of 5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine?
The InChIKey is NNMDFHVVHNTIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN7OSi/c1-35(27-10-9-24(18-32-27)31-17-22-5-7-23(30)8-6-22)25-11-13-36(19-25)28-26-12-14-37(29(26)34-20-33-28)21-38-15-16-39(2,3)4/h5-10,12,14,18,20,25,31H,11,13,15-17,19,21H2,1-4H3.
What are the key properties of 5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine?
5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine has a molecular weight of 547.76 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-fluorophenyl)methyl]-2-N-methyl-2-N-[1-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]pyridine-2,5-diamine is sourced from PubChem (CID 77396098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).