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

C30H37F2N7O3Si — CID 86690898

IUPAC4-[difluoro-(3-nitrophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-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)cc2)CC1
InChIInChI=1S/C30H37F2N7O3Si/c1-36-14-16-37(17-15-36)24-10-8-23(9-11-24)33-29-34-27(30(31,32)22-6-5-7-25(20-22)39(40)41)26-12-13-38(28(26)35-29)21-42-18-19-43(2,3)4/h5-13,20H,14-19,21H2,1-4H3,(H,33,34,35)
InChIKeyCYYLLVFESLEUGR-UHFFFAOYSA-N
MW609.75 g/mol
LogP6.29
Rot. Bonds11

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

4-[difluoro-(3-nitrophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 86690898) has the molecular formula C30H37F2N7O3Si and a molecular weight of 609.75 g/mol. Its IUPAC name is 4-[difluoro-(3-nitrophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[difluoro-(3-nitrophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID86690898
Molecular FormulaC30H37F2N7O3Si
Molecular Weight609.75 g/mol
Exact Mass609.27
IUPAC Name4-[difluoro-(3-nitrophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-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)cc2)CC1
InChIInChI=1S/C30H37F2N7O3Si/c1-36-14-16-37(17-15-36)24-10-8-23(9-11-24)33-29-34-27(30(31,32)22-6-5-7-25(20-22)39(40)41)26-12-13-38(28(26)35-29)21-42-18-19-43(2,3)4/h5-13,20H,14-19,21H2,1-4H3,(H,33,34,35)
InChIKeyCYYLLVFESLEUGR-UHFFFAOYSA-N
XLogP6.29
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

Analyze 4-[difluoro-(3-nitrophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-(3-nitrophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-[difluoro-(3-nitrophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 86690898) is 4-[difluoro-(3-nitrophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[difluoro-(3-nitrophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-[difluoro-(3-nitrophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-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)cc2)CC1.
What is the InChIKey of 4-[difluoro-(3-nitrophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is CYYLLVFESLEUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O3Si/c1-36-14-16-37(17-15-36)24-10-8-23(9-11-24)33-29-34-27(30(31,32)22-6-5-7-25(20-22)39(40)41)26-12-13-38(28(26)35-29)21-42-18-19-43(2,3)4/h5-13,20H,14-19,21H2,1-4H3,(H,33,34,35).
What are the key properties of 4-[difluoro-(3-nitrophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
4-[difluoro-(3-nitrophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 609.75 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-(3-nitrophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 86690898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).