N-[4-[4-amino-5-[4-[[4-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-3-methylbenzimidazol-5-yl]methyl]phenyl]methoxy]-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C59H47F2N13O3 — CID 155309789

About N-[4-[4-amino-5-[4-[[4-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-3-methylbenzimidazol-5-yl]methyl]phenyl]methoxy]-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[4-[[4-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-3-methylbenzimidazol-5-yl]methyl]phenyl]methoxy]-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309789) has the molecular formula C59H47F2N13O3 and a molecular weight of 1024.11 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-[[4-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-3-methylbenzimidazol-5-yl]methyl]phenyl]methoxy]-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[4-[[4-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-3-methylbenzimidazol-5-yl]methyl]phenyl]methoxy]-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309789
• Molecular Formula: C59H47F2N13O3
• Molecular Weight: 1024.11 g/mol
• Exact Mass: 1023.39
• IUPAC Name: N-[4-[4-amino-5-[4-[[4-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-3-methylbenzimidazol-5-yl]methyl]phenyl]methoxy]-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C#Cc1nc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)c(Cc3ccc(COc4ccc(-c5c(-c6ccc(NC(=O)C(=C)C)cc6)n(C)c6ncnc(N)c56)cc4F)cc3)cc2n1C
• InChI: InChI=1S/C59H47F2N13O3/c1-8-47-71-43-27-40(53-49(51-55(63)66-30-68-57(51)74(53)7)37-16-20-46(42(61)25-37)77-59-64-22-21-32(4)69-59)38(26-44(43)72(47)5)23-33-9-11-34(12-10-33)28-76-45-19-15-36(24-41(45)60)48-50-54(62)65-29-67-56(50)73(6)52(48)35-13-17-39(18-14-35)70-58(75)31(2)3/h1,9-22,24-27,29-30H,2,23,28H2,3-7H3,(H,70,75)(H2,62,65,67)(H2,63,66,68)
• InChIKey: AVPIDPTYIDNMKO-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 204.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.11
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[4-[[4-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-3-methylbenzimidazol-5-yl]methyl]phenyl]methoxy]-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[4-[[4-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-3-methylbenzimidazol-5-yl]methyl]phenyl]methoxy]-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309789) is N-[4-[4-amino-5-[4-[[4-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-3-methylbenzimidazol-5-yl]methyl]phenyl]methoxy]-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[4-[[4-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-3-methylbenzimidazol-5-yl]methyl]phenyl]methoxy]-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[4-[[4-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-3-methylbenzimidazol-5-yl]methyl]phenyl]methoxy]-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C#Cc1nc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)c(Cc3ccc(COc4ccc(-c5c(-c6ccc(NC(=O)C(=C)C)cc6)n(C)c6ncnc(N)c56)cc4F)cc3)cc2n1C.

What is the InChIKey of N-[4-[4-amino-5-[4-[[4-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-3-methylbenzimidazol-5-yl]methyl]phenyl]methoxy]-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is AVPIDPTYIDNMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47F2N13O3/c1-8-47-71-43-27-40(53-49(51-55(63)66-30-68-57(51)74(53)7)37-16-20-46(42(61)25-37)77-59-64-22-21-32(4)69-59)38(26-44(43)72(47)5)23-33-9-11-34(12-10-33)28-76-45-19-15-36(24-41(45)60)48-50-54(62)65-29-67-56(50)73(6)52(48)35-13-17-39(18-14-35)70-58(75)31(2)3/h1,9-22,24-27,29-30H,2,23,28H2,3-7H3,(H,70,75)(H2,62,65,67)(H2,63,66,68).

What are the key properties of N-[4-[4-amino-5-[4-[[4-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-3-methylbenzimidazol-5-yl]methyl]phenyl]methoxy]-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-5-[4-[[4-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-3-methylbenzimidazol-5-yl]methyl]phenyl]methoxy]-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 1024.11 g/mol, XLogP of 10.80, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[4-[[4-[[6-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-2-ethynyl-3-methylbenzimidazol-5-yl]methyl]phenyl]methoxy]-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).