N-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide

C59H51FN14O4 — CID 155309891

IUPACN-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cc(C)c(-c2c(-c3ccc(Oc4nccc(CCn5c(-c6ccc(N7CCC(=C)C7=O)cc6C)c(-c6ccc(Oc7nccc(C)n7)cc6)c6c(N)ncnc65)n4)cc3)c3c(N)ncnc3n2C)c(F)c1
InChIInChI=1S/C59H51FN14O4/c1-31(2)56(75)70-39-26-34(5)45(44(60)28-39)51-47(48-52(61)65-29-67-54(48)72(51)7)37-10-15-42(16-11-37)78-59-64-23-19-38(71-59)21-25-74-50(43-17-12-40(27-33(43)4)73-24-20-32(3)57(73)76)46(49-53(62)66-30-68-55(49)74)36-8-13-41(14-9-36)77-58-63-22-18-35(6)69-58/h8-19,22-23,26-30H,1,3,20-21,24-25H2,2,4-7H3,(H,70,75)(H2,61,65,67)(H2,62,66,68)
InChIKeyRJXJTWGUYXSLKI-UHFFFAOYSA-N
MW1039.15 g/mol
LogP10.82
Rot. Bonds14

About N-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide (PubChem CID 155309891) has the molecular formula C59H51FN14O4 and a molecular weight of 1039.15 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide
PubChem CID155309891
Molecular FormulaC59H51FN14O4
Molecular Weight1039.15 g/mol
Exact Mass1038.42
IUPAC NameN-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1cc(C)c(-c2c(-c3ccc(Oc4nccc(CCn5c(-c6ccc(N7CCC(=C)C7=O)cc6C)c(-c6ccc(Oc7nccc(C)n7)cc6)c6c(N)ncnc65)n4)cc3)c3c(N)ncnc3n2C)c(F)c1
InChIInChI=1S/C59H51FN14O4/c1-31(2)56(75)70-39-26-34(5)45(44(60)28-39)51-47(48-52(61)65-29-67-54(48)72(51)7)37-10-15-42(16-11-37)78-59-64-23-19-38(71-59)21-25-74-50(43-17-12-40(27-33(43)4)73-24-20-32(3)57(73)76)46(49-53(62)66-30-68-55(49)74)36-8-13-41(14-9-36)77-58-63-22-18-35(6)69-58/h8-19,22-23,26-30H,1,3,20-21,24-25H2,2,4-7H3,(H,70,75)(H2,61,65,67)(H2,62,66,68)
InChIKeyRJXJTWGUYXSLKI-UHFFFAOYSA-N
XLogP10.82
TPSA232.89 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.15
LogP ≤ 510.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide (CID 155309891) is N-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1cc(C)c(-c2c(-c3ccc(Oc4nccc(CCn5c(-c6ccc(N7CCC(=C)C7=O)cc6C)c(-c6ccc(Oc7nccc(C)n7)cc6)c6c(N)ncnc65)n4)cc3)c3c(N)ncnc3n2C)c(F)c1.
What is the InChIKey of N-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide?
The InChIKey is RJXJTWGUYXSLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H51FN14O4/c1-31(2)56(75)70-39-26-34(5)45(44(60)28-39)51-47(48-52(61)65-29-67-54(48)72(51)7)37-10-15-42(16-11-37)78-59-64-23-19-38(71-59)21-25-74-50(43-17-12-40(27-33(43)4)73-24-20-32(3)57(73)76)46(49-53(62)66-30-68-55(49)74)36-8-13-41(14-9-36)77-58-63-22-18-35(6)69-58/h8-19,22-23,26-30H,1,3,20-21,24-25H2,2,4-7H3,(H,70,75)(H2,61,65,67)(H2,62,66,68).
What are the key properties of N-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide?
N-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide has a molecular weight of 1039.15 g/mol, XLogP of 10.82, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-[4-[4-[2-[4-amino-6-[2-methyl-4-(3-methylidene-2-oxopyrrolidin-1-yl)phenyl]-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluoro-5-methylphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).