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

C82H84F3N21O7 — CID 157270724

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

N-[3-[[5-cyclopropyl-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]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 157270724) has the molecular formula C82H84F3N21O7 and a molecular weight of 1532.71 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-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]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-cyclopropyl-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]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• PubChem CID: 157270724
• Molecular Formula: C82H84F3N21O7
• Molecular Weight: 1532.71 g/mol
• Exact Mass: 1531.68
• IUPAC Name: N-[3-[[5-cyclopropyl-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]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-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(C4CC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3c2ccn3CO)c1
• InChI: InChI=1S/C29H30FN7O2.C27H28FN7O3.C26H26FN7O2/c1-3-25(38)32-19-5-4-6-21(15-19)39-28-26-22(18-7-8-18)17-31-27(26)34-29(35-28)33-20-9-10-24(23(30)16-20)37-13-11-36(2)12-14-37;1-3-24(37)29-18-5-4-6-20(15-18)38-26-21-9-10-35(17-36)25(21)31-27(32-26)30-19-7-8-23(22(28)16-19)34-13-11-33(2)12-14-34;1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-6,9-10,15-18H,1,7-8,11-14H2,2H3,(H,32,38)(H2,31,33,34,35);3-10,15-16,36H,1,11-14,17H2,2H3,(H,29,37)(H,30,31,32);3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)
• InChIKey: AYMRCMGEXIZXOL-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 304.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1532.71
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

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-cyclopropyl-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]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-cyclopropyl-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]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 157270724) is N-[3-[[5-cyclopropyl-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]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[5-cyclopropyl-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]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-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(C4CC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3c2ccn3CO)c1.

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

The InChIKey is AYMRCMGEXIZXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O2.C27H28FN7O3.C26H26FN7O2/c1-3-25(38)32-19-5-4-6-21(15-19)39-28-26-22(18-7-8-18)17-31-27(26)34-29(35-28)33-20-9-10-24(23(30)16-20)37-13-11-36(2)12-14-37;1-3-24(37)29-18-5-4-6-20(15-18)38-26-21-9-10-35(17-36)25(21)31-27(32-26)30-19-7-8-23(22(28)16-19)34-13-11-33(2)12-14-34;1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-6,9-10,15-18H,1,7-8,11-14H2,2H3,(H,32,38)(H2,31,33,34,35);3-10,15-16,36H,1,11-14,17H2,2H3,(H,29,37)(H,30,31,32);3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32).

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

N-[3-[[5-cyclopropyl-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]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 1532.71 g/mol, XLogP of 13.83, 23 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-cyclopropyl-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]-7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 157270724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).