(E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide

C58H47F2N15O3 — CID 155309709

IUPAC(E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide
SMILESC#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C(C)CCc2ccnc(Oc3ccc(-c4c(-c5ccc(/C=C(\C#N)C(=O)NC)cc5C)n(C)c5ncnc(N)c45)cc3F)n2)cn1
InChIInChI=1S/C58H47F2N15O3/c1-8-38-22-31(3)41(27-67-38)51-47(36-12-16-44(43(60)25-36)77-57-65-19-17-32(4)72-57)49-53(63)69-29-71-55(49)75(51)33(5)9-13-39-18-20-66-58(73-39)78-45-15-11-35(24-42(45)59)46-48-52(62)68-28-70-54(48)74(7)50(46)40-14-10-34(21-30(40)2)23-37(26-61)56(76)64-6/h1,10-12,14-25,27-29,33H,9,13H2,2-7H3,(H,64,76)(H2,62,68,70)(H2,63,69,71)/b37-23+
InChIKeyMUXMPBIGWZGADS-GUBAARJWSA-N
MW1040.11 g/mol
LogP10.14
Rot. Bonds14

About (E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide

(E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide (PubChem CID 155309709) has the molecular formula C58H47F2N15O3 and a molecular weight of 1040.11 g/mol. Its IUPAC name is (E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide
PubChem CID155309709
Molecular FormulaC58H47F2N15O3
Molecular Weight1040.11 g/mol
Exact Mass1039.40
IUPAC Name(E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide
SMILESC#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C(C)CCc2ccnc(Oc3ccc(-c4c(-c5ccc(/C=C(\C#N)C(=O)NC)cc5C)n(C)c5ncnc(N)c45)cc3F)n2)cn1
InChIInChI=1S/C58H47F2N15O3/c1-8-38-22-31(3)41(27-67-38)51-47(36-12-16-44(43(60)25-36)77-57-65-19-17-32(4)72-57)49-53(63)69-29-71-55(49)75(51)33(5)9-13-39-18-20-66-58(73-39)78-45-15-11-35(24-42(45)59)46-48-52(62)68-28-70-54(48)74(7)50(46)40-14-10-34(21-30(40)2)23-37(26-61)56(76)64-6/h1,10-12,14-25,27-29,33H,9,13H2,2-7H3,(H,64,76)(H2,62,68,70)(H2,63,69,71)/b37-23+
InChIKeyMUXMPBIGWZGADS-GUBAARJWSA-N
XLogP10.14
TPSA249.26 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.11
LogP ≤ 510.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide (CID 155309709) is (E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide is C#Cc1cc(C)c(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C(C)CCc2ccnc(Oc3ccc(-c4c(-c5ccc(/C=C(\C#N)C(=O)NC)cc5C)n(C)c5ncnc(N)c45)cc3F)n2)cn1.
What is the InChIKey of (E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide?
The InChIKey is MUXMPBIGWZGADS-GUBAARJWSA-N. The full InChI is InChI=1S/C58H47F2N15O3/c1-8-38-22-31(3)41(27-67-38)51-47(36-12-16-44(43(60)25-36)77-57-65-19-17-32(4)72-57)49-53(63)69-29-71-55(49)75(51)33(5)9-13-39-18-20-66-58(73-39)78-45-15-11-35(24-42(45)59)46-48-52(62)68-28-70-54(48)74(7)50(46)40-14-10-34(21-30(40)2)23-37(26-61)56(76)64-6/h1,10-12,14-25,27-29,33H,9,13H2,2-7H3,(H,64,76)(H2,62,68,70)(H2,63,69,71)/b37-23+.
What are the key properties of (E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide?
(E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide has a molecular weight of 1040.11 g/mol, XLogP of 10.14, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-amino-5-[4-[4-[3-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]butyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-2-cyano-N-methylprop-2-enamide is sourced from PubChem (CID 155309709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).