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

C60H68Cl2F2N14O7Si — CID 158176208

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

N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide;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 158176208) has the molecular formula C60H68Cl2F2N14O7Si and a molecular weight of 1234.28 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide;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: N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide;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: 158176208
• Molecular Formula: C60H68Cl2F2N14O7Si
• Molecular Weight: 1234.28 g/mol
• Exact Mass: 1232.45
• IUPAC Name: N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide;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)nc3[nH]cc(Cl)c23)c1.C=CC(=O)Nc1cc(F)cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2c(Cl)cn3COCC[Si](C)(C)C)c1
• InChI: InChI=1S/C33H41ClFN7O4Si.C27H27ClFN7O3/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;1-4-23(37)31-17-11-16(29)12-19(13-17)39-26-24-20(28)15-30-25(24)33-27(34-26)32-21-6-5-18(14-22(21)38-3)36-9-7-35(2)8-10-36/h7-9,16-20H,1,10-15,21H2,2-6H3,(H,36,43)(H,37,38,39);4-6,11-15H,1,7-10H2,2-3H3,(H,31,37)(H2,30,32,33,34)
• InChIKey: FYALAOLIKSQIQK-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 213.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.28
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide;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 N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide;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 158176208) is N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide;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 N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide;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 N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide;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)nc3[nH]cc(Cl)c23)c1.C=CC(=O)Nc1cc(F)cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2c(Cl)cn3COCC[Si](C)(C)C)c1.

What is the InChIKey of N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide;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 FYALAOLIKSQIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClFN7O4Si.C27H27ClFN7O3/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;1-4-23(37)31-17-11-16(29)12-19(13-17)39-26-24-20(28)15-30-25(24)33-27(34-26)32-21-6-5-18(14-22(21)38-3)36-9-7-35(2)8-10-36/h7-9,16-20H,1,10-15,21H2,2-6H3,(H,36,43)(H,37,38,39);4-6,11-15H,1,7-10H2,2-3H3,(H,31,37)(H2,30,32,33,34).

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

N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide;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 1234.28 g/mol, XLogP of 12.13, 21 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide;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 158176208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).