N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[(6S)-2-methoxy-7-oxospiro[5H-cyclopenta[b]pyridine-6,4'-cyclohexene]-1'-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C83H64F4N20O5 — CID 155309992

About N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[(6S)-2-methoxy-7-oxospiro[5H-cyclopenta[b]pyridine-6,4'-cyclohexene]-1'-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[(6S)-2-methoxy-7-oxospiro[5H-cyclopenta[b]pyridine-6,4'-cyclohexene]-1'-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309992) has the molecular formula C83H64F4N20O5 and a molecular weight of 1497.55 g/mol. Its IUPAC name is N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[(6S)-2-methoxy-7-oxospiro[5H-cyclopenta[b]pyridine-6,4'-cyclohexene]-1'-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[(6S)-2-methoxy-7-oxospiro[5H-cyclopenta[b]pyridine-6,4'-cyclohexene]-1'-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309992
• Molecular Formula: C83H64F4N20O5
• Molecular Weight: 1497.55 g/mol
• Exact Mass: 1496.53
• IUPAC Name: N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[(6S)-2-methoxy-7-oxospiro[5H-cyclopenta[b]pyridine-6,4'-cyclohexene]-1'-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(CCn5c(-c6c(C)cc(C#C)nc6F)c(-c6ccc(Oc7nccc(CCn8c(-c9ccc(NC(=O)C(=C)C)cc9)c(C9=CC[C@@]%10(CC9)Cc9ccc(OC)nc9C%10=O)c9c(N)ncnc98)n7)c(F)c6)c6c(N)ncnc65)n4)c(F)c3)c3c(N)ncnc3n2C)c(F)n1
• InChI: InChI=1S/C83H64F4N20O5/c1-9-49-33-42(5)59(72(86)99-49)69-62(64-74(88)93-38-96-77(64)105(69)7)46-13-18-56(54(84)35-46)111-82-92-30-24-53(103-82)26-32-107-70(60-43(6)34-50(10-2)100-73(60)87)63(66-76(90)95-40-98-79(66)107)47-14-19-57(55(85)36-47)112-81-91-29-23-52(102-81)25-31-106-68(45-11-16-51(17-12-45)101-80(109)41(3)4)61(65-75(89)94-39-97-78(65)106)44-21-27-83(28-22-44)37-48-15-20-58(110-8)104-67(48)71(83)108/h1-2,11-21,23-24,29-30,33-36,38-40H,3,22,25-28,31-32,37H2,4-8H3,(H,101,109)(H2,88,93,96)(H2,89,94,97)(H2,90,95,98)/t83-/m1/s1
• InChIKey: JMAMAWYNMGKUGL-GRSZTRCJSA-N
• XLogP: 14.03
• TPSA: 334.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1497.55
LogP ≤ 5	14.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[(6S)-2-methoxy-7-oxospiro[5H-cyclopenta[b]pyridine-6,4'-cyclohexene]-1'-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[(6S)-2-methoxy-7-oxospiro[5H-cyclopenta[b]pyridine-6,4'-cyclohexene]-1'-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309992) is N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[(6S)-2-methoxy-7-oxospiro[5H-cyclopenta[b]pyridine-6,4'-cyclohexene]-1'-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[(6S)-2-methoxy-7-oxospiro[5H-cyclopenta[b]pyridine-6,4'-cyclohexene]-1'-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[(6S)-2-methoxy-7-oxospiro[5H-cyclopenta[b]pyridine-6,4'-cyclohexene]-1'-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(CCn5c(-c6c(C)cc(C#C)nc6F)c(-c6ccc(Oc7nccc(CCn8c(-c9ccc(NC(=O)C(=C)C)cc9)c(C9=CC[C@@]%10(CC9)Cc9ccc(OC)nc9C%10=O)c9c(N)ncnc98)n7)c(F)c6)c6c(N)ncnc65)n4)c(F)c3)c3c(N)ncnc3n2C)c(F)n1.

What is the InChIKey of N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[(6S)-2-methoxy-7-oxospiro[5H-cyclopenta[b]pyridine-6,4'-cyclohexene]-1'-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is JMAMAWYNMGKUGL-GRSZTRCJSA-N. The full InChI is InChI=1S/C83H64F4N20O5/c1-9-49-33-42(5)59(72(86)99-49)69-62(64-74(88)93-38-96-77(64)105(69)7)46-13-18-56(54(84)35-46)111-82-92-30-24-53(103-82)26-32-107-70(60-43(6)34-50(10-2)100-73(60)87)63(66-76(90)95-40-98-79(66)107)47-14-19-57(55(85)36-47)112-81-91-29-23-52(102-81)25-31-106-68(45-11-16-51(17-12-45)101-80(109)41(3)4)61(65-75(89)94-39-97-78(65)106)44-21-27-83(28-22-44)37-48-15-20-58(110-8)104-67(48)71(83)108/h1-2,11-21,23-24,29-30,33-36,38-40H,3,22,25-28,31-32,37H2,4-8H3,(H,101,109)(H2,88,93,96)(H2,89,94,97)(H2,90,95,98)/t83-/m1/s1.

What are the key properties of N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[(6S)-2-methoxy-7-oxospiro[5H-cyclopenta[b]pyridine-6,4'-cyclohexene]-1'-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[(6S)-2-methoxy-7-oxospiro[5H-cyclopenta[b]pyridine-6,4'-cyclohexene]-1'-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 1497.55 g/mol, XLogP of 14.03, 19 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[2-[2-[4-[4-amino-7-[2-[2-[4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenoxy]pyrimidin-4-yl]ethyl]-5-[(6S)-2-methoxy-7-oxospiro[5H-cyclopenta[b]pyridine-6,4'-cyclohexene]-1'-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).