4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine

C29H36F2N8O3Si — CID 86690900

IUPAC4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc(C(F)(F)c4cccc([N+](=O)[O-])c4)c4ccn(COCC[Si](C)(C)C)c4n3)cn2)CC1
InChIInChI=1S/C29H36F2N8O3Si/c1-36-12-14-37(15-13-36)25-9-8-22(19-32-25)33-28-34-26(29(30,31)21-6-5-7-23(18-21)39(40)41)24-10-11-38(27(24)35-28)20-42-16-17-43(2,3)4/h5-11,18-19H,12-17,20H2,1-4H3,(H,33,34,35)
InChIKeyVPDSAHORATTXIO-UHFFFAOYSA-N
MW610.74 g/mol
LogP5.68
Rot. Bonds11

About 4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine

4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 86690900) has the molecular formula C29H36F2N8O3Si and a molecular weight of 610.74 g/mol. Its IUPAC name is 4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID86690900
Molecular FormulaC29H36F2N8O3Si
Molecular Weight610.74 g/mol
Exact Mass610.26
IUPAC Name4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc(C(F)(F)c4cccc([N+](=O)[O-])c4)c4ccn(COCC[Si](C)(C)C)c4n3)cn2)CC1
InChIInChI=1S/C29H36F2N8O3Si/c1-36-12-14-37(15-13-36)25-9-8-22(19-32-25)33-28-34-26(29(30,31)21-6-5-7-23(18-21)39(40)41)24-10-11-38(27(24)35-28)20-42-16-17-43(2,3)4/h5-11,18-19H,12-17,20H2,1-4H3,(H,33,34,35)
InChIKeyVPDSAHORATTXIO-UHFFFAOYSA-N
XLogP5.68
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 86690900) is 4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nc(C(F)(F)c4cccc([N+](=O)[O-])c4)c4ccn(COCC[Si](C)(C)C)c4n3)cn2)CC1.
What is the InChIKey of 4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is VPDSAHORATTXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N8O3Si/c1-36-12-14-37(15-13-36)25-9-8-22(19-32-25)33-28-34-26(29(30,31)21-6-5-7-23(18-21)39(40)41)24-10-11-38(27(24)35-28)20-42-16-17-43(2,3)4/h5-11,18-19H,12-17,20H2,1-4H3,(H,33,34,35).
What are the key properties of 4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 610.74 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 86690900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).