4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[3-(dimethylamino)phenyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-(4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile

C146H145ClF9N39O2 — CID 159850558

About 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[3-(dimethylamino)phenyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-(4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile

4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[3-(dimethylamino)phenyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-(4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile (PubChem CID 159850558) has the molecular formula C146H145ClF9N39O2 and a molecular weight of 2684.47 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[3-(dimethylamino)phenyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-(4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[3-(dimethylamino)phenyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-(4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile
• PubChem CID: 159850558
• Molecular Formula: C146H145ClF9N39O2
• Molecular Weight: 2684.47 g/mol
• Exact Mass: 2682.20
• IUPAC Name: 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[3-(dimethylamino)phenyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-(4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile
• SMILES: CN1CCN(c2ccc(Nc3nc(-c4ccc(F)c(Cl)c4)c4cc[nH]c4n3)cc2F)CC1.CN1CCN(c2ccc(Nc3nc(-c4cccc(CC#N)c4)c4cc[nH]c4n3)cc2F)CC1.CN1CCN(c2ccc(Nc3nc(-c4cccc(N(C)C)c4)c4cc[nH]c4n3)cc2F)CC1.CN1CCN(c2ccc(Nc3nc(-c4cccc(OC(F)(F)F)c4)c4cc[nH]c4n3)cc2F)CC1.COCc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.N#CCc1cccc(-c2nc(Nc3ccc(N4CCNCC4)cc3)nc3[nH]ccc23)c1
• InChI: InChI=1S/C25H28FN7.C25H24FN7.C25H27FN6O.C24H22F4N6O.C24H23N7.C23H21ClF2N6/c1-31(2)19-6-4-5-17(15-19)23-20-9-10-27-24(20)30-25(29-23)28-18-7-8-22(21(26)16-18)33-13-11-32(3)12-14-33;1-32-11-13-33(14-12-32)22-6-5-19(16-21(22)26)29-25-30-23(20-8-10-28-24(20)31-25)18-4-2-3-17(15-18)7-9-27;1-31-10-12-32(13-11-31)22-7-6-19(15-21(22)26)28-25-29-23(20-8-9-27-24(20)30-25)18-5-3-4-17(14-18)16-33-2;1-33-9-11-34(12-10-33)20-6-5-16(14-19(20)25)30-23-31-21(18-7-8-29-22(18)32-23)15-3-2-4-17(13-15)35-24(26,27)28;25-10-8-17-2-1-3-18(16-17)22-21-9-11-27-23(21)30-24(29-22)28-19-4-6-20(7-5-19)31-14-12-26-13-15-31;1-31-8-10-32(11-9-31)20-5-3-15(13-19(20)26)28-23-29-21(16-6-7-27-22(16)30-23)14-2-4-18(25)17(24)12-14/h4-10,15-16H,11-14H2,1-3H3,(H2,27,28,29,30);2-6,8,10,15-16H,7,11-14H2,1H3,(H2,28,29,30,31);3-9,14-15H,10-13,16H2,1-2H3,(H2,27,28,29,30);2-8,13-14H,9-12H2,1H3,(H2,29,30,31,32);1-7,9,11,16,26H,8,12-15H2,(H2,27,28,29,30);2-7,12-13H,8-11H2,1H3,(H2,27,28,29,30)
• InChIKey: NPWJZIHDLBQSAG-UHFFFAOYSA-N
• XLogP: 27.11
• TPSA: 438.55 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2684.47
LogP ≤ 5	27.11
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[3-(dimethylamino)phenyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-(4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile?

The IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[3-(dimethylamino)phenyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-(4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile (CID 159850558) is 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[3-(dimethylamino)phenyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-(4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile.

What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[3-(dimethylamino)phenyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-(4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile?

The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[3-(dimethylamino)phenyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-(4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile is CN1CCN(c2ccc(Nc3nc(-c4ccc(F)c(Cl)c4)c4cc[nH]c4n3)cc2F)CC1.CN1CCN(c2ccc(Nc3nc(-c4cccc(CC#N)c4)c4cc[nH]c4n3)cc2F)CC1.CN1CCN(c2ccc(Nc3nc(-c4cccc(N(C)C)c4)c4cc[nH]c4n3)cc2F)CC1.CN1CCN(c2ccc(Nc3nc(-c4cccc(OC(F)(F)F)c4)c4cc[nH]c4n3)cc2F)CC1.COCc1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.N#CCc1cccc(-c2nc(Nc3ccc(N4CCNCC4)cc3)nc3[nH]ccc23)c1.

What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[3-(dimethylamino)phenyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-(4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile?

The InChIKey is NPWJZIHDLBQSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7.C25H24FN7.C25H27FN6O.C24H22F4N6O.C24H23N7.C23H21ClF2N6/c1-31(2)19-6-4-5-17(15-19)23-20-9-10-27-24(20)30-25(29-23)28-18-7-8-22(21(26)16-18)33-13-11-32(3)12-14-33;1-32-11-13-33(14-12-32)22-6-5-19(16-21(22)26)29-25-30-23(20-8-10-28-24(20)31-25)18-4-2-3-17(15-18)7-9-27;1-31-10-12-32(13-11-31)22-7-6-19(15-21(22)26)28-25-29-23(20-8-9-27-24(20)30-25)18-5-3-4-17(14-18)16-33-2;1-33-9-11-34(12-10-33)20-6-5-16(14-19(20)25)30-23-31-21(18-7-8-29-22(18)32-23)15-3-2-4-17(13-15)35-24(26,27)28;25-10-8-17-2-1-3-18(16-17)22-21-9-11-27-23(21)30-24(29-22)28-19-4-6-20(7-5-19)31-14-12-26-13-15-31;1-31-8-10-32(11-9-31)20-5-3-15(13-19(20)26)28-23-29-21(16-6-7-27-22(16)30-23)14-2-4-18(25)17(24)12-14/h4-10,15-16H,11-14H2,1-3H3,(H2,27,28,29,30);2-6,8,10,15-16H,7,11-14H2,1H3,(H2,28,29,30,31);3-9,14-15H,10-13,16H2,1-2H3,(H2,27,28,29,30);2-8,13-14H,9-12H2,1H3,(H2,29,30,31,32);1-7,9,11,16,26H,8,12-15H2,(H2,27,28,29,30);2-7,12-13H,8-11H2,1H3,(H2,27,28,29,30).

What are the key properties of 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[3-(dimethylamino)phenyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-(4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile?

4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[3-(dimethylamino)phenyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-(4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile has a molecular weight of 2684.47 g/mol, XLogP of 27.11, 30 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-fluorophenyl)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[3-(dimethylamino)phenyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(methoxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-[3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2-[3-[2-(4-piperazin-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile is sourced from PubChem (CID 159850558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).