N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C53H45F2N13O5 — CID 155309921

About N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309921) has the molecular formula C53H45F2N13O5 and a molecular weight of 982.02 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309921
• Molecular Formula: C53H45F2N13O5
• Molecular Weight: 982.02 g/mol
• Exact Mass: 981.36
• IUPAC Name: N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=CC(=O)N1CC(COc2nc(Oc3ccc(-c4c(-c5ccc(NC(=O)C(=C)C)cc5)[nH]c5ncnc(N)c45)cc3F)ncc2F)C(c2c(-c3ccc(Oc4cccc(C)n4)cc3)c3c(N)ncnc3n2C)C1
• InChI: InChI=1S/C53H45F2N13O5/c1-6-40(69)68-22-32(35(23-68)46-42(44-48(57)60-26-62-50(44)67(46)5)29-12-17-34(18-13-29)72-39-9-7-8-28(4)63-39)24-71-52-37(55)21-58-53(66-52)73-38-19-14-31(20-36(38)54)41-43-47(56)59-25-61-49(43)65-45(41)30-10-15-33(16-11-30)64-51(70)27(2)3/h6-21,25-26,32,35H,1-2,22-24H2,3-5H3,(H,64,70)(H2,57,60,62)(H3,56,59,61,65)
• InChIKey: CUCUJXJNZVUCFB-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 240.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.02
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309921) is N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=CC(=O)N1CC(COc2nc(Oc3ccc(-c4c(-c5ccc(NC(=O)C(=C)C)cc5)[nH]c5ncnc(N)c45)cc3F)ncc2F)C(c2c(-c3ccc(Oc4cccc(C)n4)cc3)c3c(N)ncnc3n2C)C1.

What is the InChIKey of N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is CUCUJXJNZVUCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45F2N13O5/c1-6-40(69)68-22-32(35(23-68)46-42(44-48(57)60-26-62-50(44)67(46)5)29-12-17-34(18-13-29)72-39-9-7-8-28(4)63-39)24-71-52-37(55)21-58-53(66-52)73-38-19-14-31(20-36(38)54)41-43-47(56)59-25-61-49(43)65-45(41)30-10-15-33(16-11-30)64-51(70)27(2)3/h6-21,25-26,32,35H,1-2,22-24H2,3-5H3,(H,64,70)(H2,57,60,62)(H3,56,59,61,65).

What are the key properties of N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 982.02 g/mol, XLogP of 9.08, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).