4-[(3-aminophenyl)-difluoromethyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methane;methanol;prop-2-enoyl chloride

C127H155ClF8N28O12Si2 — CID 160683185

About 4-[(3-aminophenyl)-difluoromethyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methane;methanol;prop-2-enoyl chloride

4-[(3-aminophenyl)-difluoromethyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methane;methanol;prop-2-enoyl chloride (PubChem CID 160683185) has the molecular formula C127H155ClF8N28O12Si2 and a molecular weight of 2509.43 g/mol. Its IUPAC name is 4-[(3-aminophenyl)-difluoromethyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methane;methanol;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 4-[(3-aminophenyl)-difluoromethyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methane;methanol;prop-2-enoyl chloride
• PubChem CID: 160683185
• Molecular Formula: C127H155ClF8N28O12Si2
• Molecular Weight: 2509.43 g/mol
• Exact Mass: 2507.15
• IUPAC Name: 4-[(3-aminophenyl)-difluoromethyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methane;methanol;prop-2-enoyl chloride
• SMILES: C.C=CC(=O)Cl.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2ccn3CO)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2ccn3COCC[Si](C)(C)C)c1.CO.COc1cc(N2CCN(C)CC2)ccc1Nc1nc(C(F)(F)c2cccc(N)c2)c2ccn(COCC[Si](C)(C)C)c2n1
• InChI: InChI=1S/C34H43F2N7O3Si.C31H41F2N7O2Si.C29H31F2N7O3.C28H29F2N7O2.C3H3ClO.CH4O.CH4/c1-7-30(44)37-25-10-8-9-24(21-25)34(35,36)31-27-13-14-43(23-46-19-20-47(4,5)6)32(27)40-33(39-31)38-28-12-11-26(22-29(28)45-3)42-17-15-41(2)16-18-42;1-38-13-15-39(16-14-38)24-9-10-26(27(20-24)41-2)35-30-36-28(31(32,33)22-7-6-8-23(34)19-22)25-11-12-40(29(25)37-30)21-42-17-18-43(3,4)5;1-4-25(40)32-20-7-5-6-19(16-20)29(30,31)26-22-10-11-38(18-39)27(22)35-28(34-26)33-23-9-8-21(17-24(23)41-3)37-14-12-36(2)13-15-37;1-4-24(38)32-19-7-5-6-18(16-19)28(29,30)25-21-10-11-31-26(21)35-27(34-25)33-22-9-8-20(17-23(22)39-3)37-14-12-36(2)13-15-37;1-2-3(4)5;1-2;/h7-14,21-22H,1,15-20,23H2,2-6H3,(H,37,44)(H,38,39,40);6-12,19-20H,13-18,21,34H2,1-5H3,(H,35,36,37);4-11,16-17,39H,1,12-15,18H2,2-3H3,(H,32,40)(H,33,34,35);4-11,16-17H,1,12-15H2,2-3H3,(H,32,38)(H2,31,33,34,35);2H,1H2;2H,1H3;1H4
• InChIKey: ROKNGNKKUINYLB-UHFFFAOYSA-N
• XLogP: 22.54
• TPSA: 433.97 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 36
• Rotatable Bonds: 42
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2509.43
LogP ≤ 5	22.54
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', '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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)-difluoromethyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methane;methanol;prop-2-enoyl chloride?

The IUPAC name of 4-[(3-aminophenyl)-difluoromethyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methane;methanol;prop-2-enoyl chloride (CID 160683185) is 4-[(3-aminophenyl)-difluoromethyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methane;methanol;prop-2-enoyl chloride.

What is the SMILES notation for 4-[(3-aminophenyl)-difluoromethyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methane;methanol;prop-2-enoyl chloride?

The canonical SMILES for 4-[(3-aminophenyl)-difluoromethyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methane;methanol;prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2ccn3CO)c1.C=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2ccn3COCC[Si](C)(C)C)c1.CO.COc1cc(N2CCN(C)CC2)ccc1Nc1nc(C(F)(F)c2cccc(N)c2)c2ccn(COCC[Si](C)(C)C)c2n1.

What is the InChIKey of 4-[(3-aminophenyl)-difluoromethyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methane;methanol;prop-2-enoyl chloride?

The InChIKey is ROKNGNKKUINYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F2N7O3Si.C31H41F2N7O2Si.C29H31F2N7O3.C28H29F2N7O2.C3H3ClO.CH4O.CH4/c1-7-30(44)37-25-10-8-9-24(21-25)34(35,36)31-27-13-14-43(23-46-19-20-47(4,5)6)32(27)40-33(39-31)38-28-12-11-26(22-29(28)45-3)42-17-15-41(2)16-18-42;1-38-13-15-39(16-14-38)24-9-10-26(27(20-24)41-2)35-30-36-28(31(32,33)22-7-6-8-23(34)19-22)25-11-12-40(29(25)37-30)21-42-17-18-43(3,4)5;1-4-25(40)32-20-7-5-6-19(16-20)29(30,31)26-22-10-11-38(18-39)27(22)35-28(34-26)33-23-9-8-21(17-24(23)41-3)37-14-12-36(2)13-15-37;1-4-24(38)32-19-7-5-6-18(16-19)28(29,30)25-21-10-11-31-26(21)35-27(34-25)33-22-9-8-20(17-23(22)39-3)37-14-12-36(2)13-15-37;1-2-3(4)5;1-2;/h7-14,21-22H,1,15-20,23H2,2-6H3,(H,37,44)(H,38,39,40);6-12,19-20H,13-18,21,34H2,1-5H3,(H,35,36,37);4-11,16-17,39H,1,12-15,18H2,2-3H3,(H,32,40)(H,33,34,35);4-11,16-17H,1,12-15H2,2-3H3,(H,32,38)(H2,31,33,34,35);2H,1H2;2H,1H3;1H4.

What are the key properties of 4-[(3-aminophenyl)-difluoromethyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methane;methanol;prop-2-enoyl chloride?

4-[(3-aminophenyl)-difluoromethyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methane;methanol;prop-2-enoyl chloride has a molecular weight of 2509.43 g/mol, XLogP of 22.54, 42 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-aminophenyl)-difluoromethyl]-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-[difluoro-[7-(hydroxymethyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[3-[difluoro-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;methane;methanol;prop-2-enoyl chloride is sourced from PubChem (CID 160683185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).