5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline

C63H87Cl3F2N14O10Si2 — CID 158828262

About 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline

5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline (PubChem CID 158828262) has the molecular formula C63H87Cl3F2N14O10Si2 and a molecular weight of 1401.00 g/mol. Its IUPAC name is 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

• Compound Name: 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline
• PubChem CID: 158828262
• Molecular Formula: C63H87Cl3F2N14O10Si2
• Molecular Weight: 1401.00 g/mol
• Exact Mass: 1398.53
• IUPAC Name: 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline
• SMILES: C.C.C.COc1cc(N2CCN(C)CC2)ccc1N.COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cc(F)cc([N+](=O)[O-])c2)c2c(Cl)cn(COCC[Si](C)(C)C)c2n1.C[Si](C)(C)CCOCn1cc(Cl)c2c(Oc3cc(F)cc([N+](=O)[O-])c3)nc(Cl)nc21
• InChI: InChI=1S/C30H37ClFN7O5Si.C18H19Cl2FN4O4Si.C12H19N3O.3CH4/c1-36-8-10-37(11-9-36)21-6-7-25(26(17-21)42-2)33-30-34-28-27(24(31)18-38(28)19-43-12-13-45(3,4)5)29(35-30)44-23-15-20(32)14-22(16-23)39(40)41;1-30(2,3)5-4-28-10-24-9-14(19)15-16(24)22-18(20)23-17(15)29-13-7-11(21)6-12(8-13)25(26)27;1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2;;;/h6-7,14-18H,8-13,19H2,1-5H3,(H,33,34,35);6-9H,4-5,10H2,1-3H3;3-4,9H,5-8,13H2,1-2H3;3*1H4
• InChIKey: IWSJLABKTLFBGR-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 254.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.00
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline?

The IUPAC name of 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline (CID 158828262) is 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline.

What is the SMILES notation for 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline?

The canonical SMILES for 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline is C.C.C.COc1cc(N2CCN(C)CC2)ccc1N.COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cc(F)cc([N+](=O)[O-])c2)c2c(Cl)cn(COCC[Si](C)(C)C)c2n1.C[Si](C)(C)CCOCn1cc(Cl)c2c(Oc3cc(F)cc([N+](=O)[O-])c3)nc(Cl)nc21.

What is the InChIKey of 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline?

The InChIKey is IWSJLABKTLFBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClFN7O5Si.C18H19Cl2FN4O4Si.C12H19N3O.3CH4/c1-36-8-10-37(11-9-36)21-6-7-25(26(17-21)42-2)33-30-34-28-27(24(31)18-38(28)19-43-12-13-45(3,4)5)29(35-30)44-23-15-20(32)14-22(16-23)39(40)41;1-30(2,3)5-4-28-10-24-9-14(19)15-16(24)22-18(20)23-17(15)29-13-7-11(21)6-12(8-13)25(26)27;1-14-5-7-15(8-6-14)10-3-4-11(13)12(9-10)16-2;;;/h6-7,14-18H,8-13,19H2,1-5H3,(H,33,34,35);6-9H,4-5,10H2,1-3H3;3-4,9H,5-8,13H2,1-2H3;3*1H4.

What are the key properties of 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline?

5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 1401.00 g/mol, XLogP of 15.57, 22 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-(3-fluoro-5-nitrophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;2-[[2,5-dichloro-4-(3-fluoro-5-nitrophenoxy)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 158828262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).