N-[3-[[5-(azetidin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C91H102F2N24O6 — CID 157356241

About N-[3-[[5-(azetidin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-[[5-(azetidin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 157356241) has the molecular formula C91H102F2N24O6 and a molecular weight of 1665.97 g/mol. Its IUPAC name is N-[3-[[5-(azetidin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-(azetidin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• PubChem CID: 157356241
• Molecular Formula: C91H102F2N24O6
• Molecular Weight: 1665.97 g/mol
• Exact Mass: 1664.84
• IUPAC Name: N-[3-[[5-(azetidin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCCCC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(N4CCCCC4)c23)c1
• InChI: InChI=1S/C31H35FN8O2.C31H36N8O2.C29H31FN8O2/c1-3-27(41)34-21-8-7-9-23(18-21)42-30-28-26(39-12-5-4-6-13-39)20-33-29(28)36-31(37-30)35-22-10-11-25(24(32)19-22)40-16-14-38(2)15-17-40;1-3-27(40)33-23-8-7-9-25(20-23)41-30-28-26(39-14-5-4-6-15-39)21-32-29(28)35-31(36-30)34-22-10-12-24(13-11-22)38-18-16-37(2)17-19-38;1-3-25(39)32-19-6-4-7-21(16-19)40-28-26-24(37-10-5-11-37)18-31-27(26)34-29(35-28)33-20-8-9-23(22(30)17-20)38-14-12-36(2)13-15-38/h3,7-11,18-20H,1,4-6,12-17H2,2H3,(H,34,41)(H2,33,35,36,37);3,7-13,20-21H,1,4-6,14-19H2,2H3,(H,33,40)(H2,32,34,35,36);3-4,6-9,16-18H,1,5,10-15H2,2H3,(H,32,39)(H2,31,33,34,35)
• InChIKey: BICPIQOZKJWNGL-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 304.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1665.97
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(azetidin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-(azetidin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 157356241) is N-[3-[[5-(azetidin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-(azetidin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-(azetidin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCCCC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(N4CCCCC4)c23)c1.

What is the InChIKey of N-[3-[[5-(azetidin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The InChIKey is BICPIQOZKJWNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O2.C31H36N8O2.C29H31FN8O2/c1-3-27(41)34-21-8-7-9-23(18-21)42-30-28-26(39-12-5-4-6-13-39)20-33-29(28)36-31(37-30)35-22-10-11-25(24(32)19-22)40-16-14-38(2)15-17-40;1-3-27(40)33-23-8-7-9-25(20-23)41-30-28-26(39-14-5-4-6-15-39)21-32-29(28)35-31(36-30)34-22-10-12-24(13-11-22)38-18-16-37(2)17-19-38;1-3-25(39)32-19-6-4-7-21(16-19)40-28-26-24(37-10-5-11-37)18-31-27(26)34-29(35-28)33-20-8-9-23(22(30)17-20)38-14-12-36(2)13-15-38/h3,7-11,18-20H,1,4-6,12-17H2,2H3,(H,34,41)(H2,33,35,36,37);3,7-13,20-21H,1,4-6,14-19H2,2H3,(H,33,40)(H2,32,34,35,36);3-4,6-9,16-18H,1,5,10-15H2,2H3,(H,32,39)(H2,31,33,34,35).

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

N-[3-[[5-(azetidin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 1665.97 g/mol, XLogP of 15.58, 24 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-(azetidin-1-yl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 157356241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).