4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide

C63H80Cl2F2N14O7Si2 — CID 158575553

About 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide

4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide (PubChem CID 158575553) has the molecular formula C63H80Cl2F2N14O7Si2 and a molecular weight of 1310.50 g/mol. Its IUPAC name is 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide
• PubChem CID: 158575553
• Molecular Formula: C63H80Cl2F2N14O7Si2
• Molecular Weight: 1310.50 g/mol
• Exact Mass: 1308.52
• IUPAC Name: 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(F)cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2c(Cl)cn3COCC[Si](C)(C)C)c1.COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cc(N)cc(F)c2)c2c(Cl)cn(COCC[Si](C)(C)C)c2n1
• InChI: InChI=1S/C33H41ClFN7O4Si.C30H39ClFN7O3Si/c1-7-29(43)36-23-16-22(35)17-25(18-23)46-32-30-26(34)20-42(21-45-14-15-47(4,5)6)31(30)38-33(39-32)37-27-9-8-24(19-28(27)44-3)41-12-10-40(2)11-13-41;1-37-8-10-38(11-9-37)22-6-7-25(26(17-22)40-2)34-30-35-28-27(24(31)18-39(28)19-41-12-13-43(3,4)5)29(36-30)42-23-15-20(32)14-21(33)16-23/h7-9,16-20H,1,10-15,21H2,2-6H3,(H,36,43)(H,37,38,39);6-7,14-18H,8-13,19,33H2,1-5H3,(H,34,35,36)
• InChIKey: HSPNUSCELSJOKZ-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 208.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.50
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide?

The IUPAC name of 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide (CID 158575553) is 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide.

What is the SMILES notation for 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide?

The canonical SMILES for 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2c(Cl)cn3COCC[Si](C)(C)C)c1.COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cc(N)cc(F)c2)c2c(Cl)cn(COCC[Si](C)(C)C)c2n1.

What is the InChIKey of 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide?

The InChIKey is HSPNUSCELSJOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClFN7O4Si.C30H39ClFN7O3Si/c1-7-29(43)36-23-16-22(35)17-25(18-23)46-32-30-26(34)20-42(21-45-14-15-47(4,5)6)31(30)38-33(39-32)37-27-9-8-24(19-28(27)44-3)41-12-10-40(2)11-13-41;1-37-8-10-38(11-9-37)22-6-7-25(26(17-22)40-2)34-30-35-28-27(24(31)18-39(28)19-41-12-13-43(3,4)5)29(36-30)42-23-15-20(32)14-21(33)16-23/h7-9,16-20H,1,10-15,21H2,2-6H3,(H,36,43)(H,37,38,39);6-7,14-18H,8-13,19,33H2,1-5H3,(H,34,35,36).

What are the key properties of 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide?

4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide has a molecular weight of 1310.50 g/mol, XLogP of 13.37, 24 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-amino-5-fluorophenoxy)-5-chloro-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 158575553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).