2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-4-(4-methylpiperazin-1-yl)aniline

C62H79ClF4N14O8Si2 — CID 162053197

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

2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-4-(4-methylpiperazin-1-yl)aniline (PubChem CID 162053197) has the molecular formula C62H79ClF4N14O8Si2 and a molecular weight of 1316.02 g/mol. Its IUPAC name is 2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-4-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

• Compound Name: 2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-4-(4-methylpiperazin-1-yl)aniline
• PubChem CID: 162053197
• Molecular Formula: C62H79ClF4N14O8Si2
• Molecular Weight: 1316.02 g/mol
• Exact Mass: 1314.54
• IUPAC Name: 2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-4-(4-methylpiperazin-1-yl)aniline
• SMILES: COc1cc(N)ccc1N1CCN(C)CC1.COc1cc(N2CCN(C)CC2)ccc1Nc1nc(C(F)(F)c2cccc([N+](=O)[O-])c2)c2ccn(COCC[Si](C)(C)C)c2n1.C[Si](C)(C)CCOCn1ccc2c(C(F)(F)c3cccc([N+](=O)[O-])c3)nc(Cl)nc21
• InChI: InChI=1S/C31H39F2N7O4Si.C19H21ClF2N4O3Si.C12H19N3O/c1-37-13-15-38(16-14-37)23-9-10-26(27(20-23)43-2)34-30-35-28(31(32,33)22-7-6-8-24(19-22)40(41)42)25-11-12-39(29(25)36-30)21-44-17-18-45(3,4)5;1-30(2,3)10-9-29-12-25-8-7-15-16(23-18(20)24-17(15)25)19(21,22)13-5-4-6-14(11-13)26(27)28;1-14-5-7-15(8-6-14)11-4-3-10(13)9-12(11)16-2/h6-12,19-20H,13-18,21H2,1-5H3,(H,34,35,36);4-8,11H,9-10,12H2,1-3H3;3-4,9H,5-8,13H2,1-2H3
• InChIKey: YYUZMEAIYAVNOE-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 235.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.02
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-4-(4-methylpiperazin-1-yl)aniline?

The IUPAC name of 2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-4-(4-methylpiperazin-1-yl)aniline (CID 162053197) is 2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-4-(4-methylpiperazin-1-yl)aniline.

What is the SMILES notation for 2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-4-(4-methylpiperazin-1-yl)aniline?

The canonical SMILES for 2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-4-(4-methylpiperazin-1-yl)aniline is COc1cc(N)ccc1N1CCN(C)CC1.COc1cc(N2CCN(C)CC2)ccc1Nc1nc(C(F)(F)c2cccc([N+](=O)[O-])c2)c2ccn(COCC[Si](C)(C)C)c2n1.C[Si](C)(C)CCOCn1ccc2c(C(F)(F)c3cccc([N+](=O)[O-])c3)nc(Cl)nc21.

What is the InChIKey of 2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-4-(4-methylpiperazin-1-yl)aniline?

The InChIKey is YYUZMEAIYAVNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N7O4Si.C19H21ClF2N4O3Si.C12H19N3O/c1-37-13-15-38(16-14-37)23-9-10-26(27(20-23)43-2)34-30-35-28(31(32,33)22-7-6-8-24(19-22)40(41)42)25-11-12-39(29(25)36-30)21-44-17-18-45(3,4)5;1-30(2,3)10-9-29-12-25-8-7-15-16(23-18(20)24-17(15)25)19(21,22)13-5-4-6-14(11-13)26(27)28;1-14-5-7-15(8-6-14)11-4-3-10(13)9-12(11)16-2/h6-12,19-20H,13-18,21H2,1-5H3,(H,34,35,36);4-8,11H,9-10,12H2,1-3H3;3-4,9H,5-8,13H2,1-2H3.

What are the key properties of 2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-4-(4-methylpiperazin-1-yl)aniline?

2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 1316.02 g/mol, XLogP of 12.77, 22 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-methoxy-4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 162053197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).