(E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide

C94H87N23O9 — CID 129083039

IUPAC(E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide
SMILESCN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4cc(CN(C(=O)/C=C/CN5CCCC5)c5cccc(-n6c(=O)n(-c7ccc(Oc8cccc(CN(C(=O)/C=C/CN(C)C9CC9)c9cccc(-n%10c(=O)n(-c%11ccc(Oc%12ccccc%12)nc%11)c%11c(N)ncnc%11%10)c9)c8)cc7)c7c(N)ncnc76)c5)ccn4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C94H87N23O9/c1-106(63-29-30-63)45-13-26-80(118)108(3)67-17-10-20-70(52-67)115-89-83(86(95)100-58-103-89)113(92(115)121)66-35-40-76(41-36-66)126-79-51-62(43-44-98-79)57-111(82(120)28-15-49-109-47-7-8-48-109)69-19-12-21-71(54-69)116-90-84(87(96)101-59-104-90)112(93(116)122)65-33-38-75(39-34-65)124-77-25-9-16-61(50-77)56-110(81(119)27-14-46-107(2)64-31-32-64)68-18-11-22-72(53-68)117-91-85(88(97)102-60-105-91)114(94(117)123)73-37-42-78(99-55-73)125-74-23-5-4-6-24-74/h4-6,9-28,33-44,50-55,58-60,63-64H,7-8,29-32,45-49,56-57H2,1-3H3,(H2,95,100,103)(H2,96,101,104)(H2,97,102,105)/b26-13+,27-14+,28-15+
InChIKeyUFJFPMQCMXLASD-MSGWKZGBSA-N
MW1682.88 g/mol
LogP12.24
Rot. Bonds30

About (E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide

(E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide (PubChem CID 129083039) has the molecular formula C94H87N23O9 and a molecular weight of 1682.88 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide
PubChem CID129083039
Molecular FormulaC94H87N23O9
Molecular Weight1682.88 g/mol
Exact Mass1681.71
IUPAC Name(E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide
SMILESCN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4cc(CN(C(=O)/C=C/CN5CCCC5)c5cccc(-n6c(=O)n(-c7ccc(Oc8cccc(CN(C(=O)/C=C/CN(C)C9CC9)c9cccc(-n%10c(=O)n(-c%11ccc(Oc%12ccccc%12)nc%11)c%11c(N)ncnc%11%10)c9)c8)cc7)c7c(N)ncnc76)c5)ccn4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C94H87N23O9/c1-106(63-29-30-63)45-13-26-80(118)108(3)67-17-10-20-70(52-67)115-89-83(86(95)100-58-103-89)113(92(115)121)66-35-40-76(41-36-66)126-79-51-62(43-44-98-79)57-111(82(120)28-15-49-109-47-7-8-48-109)69-19-12-21-71(54-69)116-90-84(87(96)101-59-104-90)112(93(116)122)65-33-38-75(39-34-65)124-77-25-9-16-61(50-77)56-110(81(119)27-14-46-107(2)64-31-32-64)68-18-11-22-72(53-68)117-91-85(88(97)102-60-105-91)114(94(117)123)73-37-42-78(99-55-73)125-74-23-5-4-6-24-74/h4-6,9-28,33-44,50-55,58-60,63-64H,7-8,29-32,45-49,56-57H2,1-3H3,(H2,95,100,103)(H2,96,101,104)(H2,97,102,105)/b26-13+,27-14+,28-15+
InChIKeyUFJFPMQCMXLASD-MSGWKZGBSA-N
XLogP12.24
TPSA360.31 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds30
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001682.88
LogP ≤ 512.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide (CID 129083039) is (E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide is CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4cc(CN(C(=O)/C=C/CN5CCCC5)c5cccc(-n6c(=O)n(-c7ccc(Oc8cccc(CN(C(=O)/C=C/CN(C)C9CC9)c9cccc(-n%10c(=O)n(-c%11ccc(Oc%12ccccc%12)nc%11)c%11c(N)ncnc%11%10)c9)c8)cc7)c7c(N)ncnc76)c5)ccn4)cc3)c3c(N)ncnc32)c1.
What is the InChIKey of (E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide?
The InChIKey is UFJFPMQCMXLASD-MSGWKZGBSA-N. The full InChI is InChI=1S/C94H87N23O9/c1-106(63-29-30-63)45-13-26-80(118)108(3)67-17-10-20-70(52-67)115-89-83(86(95)100-58-103-89)113(92(115)121)66-35-40-76(41-36-66)126-79-51-62(43-44-98-79)57-111(82(120)28-15-49-109-47-7-8-48-109)69-19-12-21-71(54-69)116-90-84(87(96)101-59-104-90)112(93(116)122)65-33-38-75(39-34-65)124-77-25-9-16-61(50-77)56-110(81(119)27-14-46-107(2)64-31-32-64)68-18-11-22-72(53-68)117-91-85(88(97)102-60-105-91)114(94(117)123)73-37-42-78(99-55-73)125-74-23-5-4-6-24-74/h4-6,9-28,33-44,50-55,58-60,63-64H,7-8,29-32,45-49,56-57H2,1-3H3,(H2,95,100,103)(H2,96,101,104)(H2,97,102,105)/b26-13+,27-14+,28-15+.
What are the key properties of (E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide?
(E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide has a molecular weight of 1682.88 g/mol, XLogP of 12.24, 30 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-amino-7-[4-[3-[[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]-N-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]anilino]methyl]phenoxy]phenyl]-8-oxopurin-9-yl]phenyl]-N-[[2-[4-[6-amino-9-[3-[[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]phenoxy]-4-pyridinyl]methyl]-4-pyrrolidin-1-ylbut-2-enamide is sourced from PubChem (CID 129083039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).