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

C117H128F2N30O9 — CID 157471833

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]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-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]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 157471833) has the molecular formula C117H128F2N30O9 and a molecular weight of 2136.51 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]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-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]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• PubChem CID: 157471833
• Molecular Formula: C117H128F2N30O9
• Molecular Weight: 2136.51 g/mol
• Exact Mass: 2135.04
• 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]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-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(C4CC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCCC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(CCO)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(N4CCCC4)c23)c1
• InChI: InChI=1S/C30H33FN8O2.C30H34N8O2.C29H30FN7O2.C28H31N7O3/c1-3-26(40)33-20-7-6-8-22(17-20)41-29-27-25(38-11-4-5-12-38)19-32-28(27)35-30(36-29)34-21-9-10-24(23(31)18-21)39-15-13-37(2)14-16-39;1-3-26(39)32-22-7-6-8-24(19-22)40-29-27-25(38-13-4-5-14-38)20-31-28(27)34-30(35-29)33-21-9-11-23(12-10-21)37-17-15-36(2)16-18-37;1-3-25(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)30-21-5-4-6-23(17-21)38-27-25-19(11-16-36)18-29-26(25)32-28(33-27)31-20-7-9-22(10-8-20)35-14-12-34(2)13-15-35/h3,6-10,17-19H,1,4-5,11-16H2,2H3,(H,33,40)(H2,32,34,35,36);3,6-12,19-20H,1,4-5,13-18H2,2H3,(H,32,39)(H2,31,33,34,35);3-6,9-10,15-18H,1,7-8,11-14H2,2H3,(H,32,38)(H2,31,33,34,35);3-10,17-18,36H,1,11-16H2,2H3,(H,30,37)(H2,29,31,32,33)
• InChIKey: BVCXHBBIBHHYIC-UHFFFAOYSA-N
• XLogP: 19.37
• TPSA: 420.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2136.51
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

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]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-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]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 157471833) 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]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-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]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-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]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-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(C4CC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]cc(N4CCCC4)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(CCO)c23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]cc(N4CCCC4)c23)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]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The InChIKey is BVCXHBBIBHHYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O2.C30H34N8O2.C29H30FN7O2.C28H31N7O3/c1-3-26(40)33-20-7-6-8-22(17-20)41-29-27-25(38-11-4-5-12-38)19-32-28(27)35-30(36-29)34-21-9-10-24(23(31)18-21)39-15-13-37(2)14-16-39;1-3-26(39)32-22-7-6-8-24(19-22)40-29-27-25(38-13-4-5-14-38)20-31-28(27)34-30(35-29)33-21-9-11-23(12-10-21)37-17-15-36(2)16-18-37;1-3-25(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)30-21-5-4-6-23(17-21)38-27-25-19(11-16-36)18-29-26(25)32-28(33-27)31-20-7-9-22(10-8-20)35-14-12-34(2)13-15-35/h3,6-10,17-19H,1,4-5,11-16H2,2H3,(H,33,40)(H2,32,34,35,36);3,6-12,19-20H,1,4-5,13-18H2,2H3,(H,32,39)(H2,31,33,34,35);3-6,9-10,15-18H,1,7-8,11-14H2,2H3,(H,32,38)(H2,31,33,34,35);3-10,17-18,36H,1,11-16H2,2H3,(H,30,37)(H2,29,31,32,33).

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]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-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]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 2136.51 g/mol, XLogP of 19.37, 33 rotatable bonds, 13 hydrogen bond donors, and 31 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]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[5-(2-hydroxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 157471833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).