(E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one

C83H82N18O7 — CID 155309510

IUPAC(E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one
SMILESC=CC(=O)N1CC=C(c2c(-c3ccc(Oc4cccc(CC)n4)c(OC)c3)c3c(N)ncnc3n2Cc2cc(C)nc(Oc3ccc(-c4c(C5CCN(C(=O)C(=C)C)C5)n(Cc5cc(C)nc(Oc6ccc(-c7c(C8CCN(C(=O)/C=C/C)C8)n(C)c8ncnc(N)c78)cc6)c5)c5ncnc(N)c45)cc3)c2)CC1
InChIInChI=1S/C83H82N18O7/c1-10-14-67(103)98-33-29-56(42-98)74-68(71-77(84)87-44-90-80(71)96(74)8)52-17-22-59(23-18-52)106-65-38-51(36-49(7)94-65)41-101-76(57-30-34-99(43-57)83(104)47(4)5)69(72-78(85)88-45-91-81(72)101)53-19-24-60(25-20-53)107-64-37-50(35-48(6)93-64)40-100-75(54-27-31-97(32-28-54)66(102)12-3)70(73-79(86)89-46-92-82(73)100)55-21-26-61(62(39-55)105-9)108-63-16-13-15-58(11-2)95-63/h10,12-27,35-39,44-46,56-57H,3-4,11,28-34,40-43H2,1-2,5-9H3,(H2,84,87,90)(H2,85,88,91)(H2,86,89,92)/b14-10+
InChIKeyHZEZZVAKAQNFFE-GXDHUFHOSA-N
MW1443.69 g/mol
LogP13.64
Rot. Bonds21

About (E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one

(E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 155309510) has the molecular formula C83H82N18O7 and a molecular weight of 1443.69 g/mol. Its IUPAC name is (E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID155309510
Molecular FormulaC83H82N18O7
Molecular Weight1443.69 g/mol
Exact Mass1442.66
IUPAC Name(E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one
SMILESC=CC(=O)N1CC=C(c2c(-c3ccc(Oc4cccc(CC)n4)c(OC)c3)c3c(N)ncnc3n2Cc2cc(C)nc(Oc3ccc(-c4c(C5CCN(C(=O)C(=C)C)C5)n(Cc5cc(C)nc(Oc6ccc(-c7c(C8CCN(C(=O)/C=C/C)C8)n(C)c8ncnc(N)c78)cc6)c5)c5ncnc(N)c45)cc3)c2)CC1
InChIInChI=1S/C83H82N18O7/c1-10-14-67(103)98-33-29-56(42-98)74-68(71-77(84)87-44-90-80(71)96(74)8)52-17-22-59(23-18-52)106-65-38-51(36-49(7)94-65)41-101-76(57-30-34-99(43-57)83(104)47(4)5)69(72-78(85)88-45-91-81(72)101)53-19-24-60(25-20-53)107-64-37-50(35-48(6)93-64)40-100-75(54-27-31-97(32-28-54)66(102)12-3)70(73-79(86)89-46-92-82(73)100)55-21-26-61(62(39-55)105-9)108-63-16-13-15-58(11-2)95-63/h10,12-27,35-39,44-46,56-57H,3-4,11,28-34,40-43H2,1-2,5-9H3,(H2,84,87,90)(H2,85,88,91)(H2,86,89,92)/b14-10+
InChIKeyHZEZZVAKAQNFFE-GXDHUFHOSA-N
XLogP13.64
TPSA306.71 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.69
LogP ≤ 513.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one (CID 155309510) is (E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one is C=CC(=O)N1CC=C(c2c(-c3ccc(Oc4cccc(CC)n4)c(OC)c3)c3c(N)ncnc3n2Cc2cc(C)nc(Oc3ccc(-c4c(C5CCN(C(=O)C(=C)C)C5)n(Cc5cc(C)nc(Oc6ccc(-c7c(C8CCN(C(=O)/C=C/C)C8)n(C)c8ncnc(N)c78)cc6)c5)c5ncnc(N)c45)cc3)c2)CC1.
What is the InChIKey of (E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is HZEZZVAKAQNFFE-GXDHUFHOSA-N. The full InChI is InChI=1S/C83H82N18O7/c1-10-14-67(103)98-33-29-56(42-98)74-68(71-77(84)87-44-90-80(71)96(74)8)52-17-22-59(23-18-52)106-65-38-51(36-49(7)94-65)41-101-76(57-30-34-99(43-57)83(104)47(4)5)69(72-78(85)88-45-91-81(72)101)53-19-24-60(25-20-53)107-64-37-50(35-48(6)93-64)40-100-75(54-27-31-97(32-28-54)66(102)12-3)70(73-79(86)89-46-92-82(73)100)55-21-26-61(62(39-55)105-9)108-63-16-13-15-58(11-2)95-63/h10,12-27,35-39,44-46,56-57H,3-4,11,28-34,40-43H2,1-2,5-9H3,(H2,84,87,90)(H2,85,88,91)(H2,86,89,92)/b14-10+.
What are the key properties of (E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one?
(E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 1443.69 g/mol, XLogP of 13.64, 21 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[4-amino-5-[4-[[4-[[4-amino-5-[4-[[4-[[4-amino-5-[4-[(6-ethyl-2-pyridinyl)oxy]-3-methoxyphenyl]-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-6-[1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-6-methyl-2-pyridinyl]oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 155309510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).