(E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide

C99H97F2N21O13 — CID 157339345

IUPAC(E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide
SMILESCN(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)c1)[C@H]1CCOC1.COc1ccc(-n2c(=O)n(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)cc1N(C)C(=O)/C=C/CN(C)C1CC1.COc1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1N(C)C(=O)/C=C/CN(C)[C@H]1CCOC1
InChIInChI=1S/C34H35N7O5.C33H32FN7O4.C32H30FN7O4/c1-38(25-17-19-45-21-25)18-7-10-30(42)39(2)28-20-24(13-16-29(28)44-3)41-33-31(32(35)36-22-37-33)40(34(41)43)23-11-14-27(15-12-23)46-26-8-5-4-6-9-26;1-38(22-9-10-22)17-5-8-29(42)39(2)27-19-24(13-16-28(27)44-3)41-32-30(31(35)36-20-37-32)40(33(41)43)23-11-14-25(15-12-23)45-26-7-4-6-21(34)18-26;1-38(25-14-16-43-19-25)15-4-9-28(41)37-22-6-3-7-24(18-22)40-31-29(30(34)35-20-36-31)39(32(40)42)23-10-12-26(13-11-23)44-27-8-2-5-21(33)17-27/h4-16,20,22,25H,17-19,21H2,1-3H3,(H2,35,36,37);4-8,11-16,18-20,22H,9-10,17H2,1-3H3,(H2,35,36,37);2-13,17-18,20,25H,14-16,19H2,1H3,(H,37,41)(H2,34,35,36)/b10-7+;8-5+;9-4+/t25-;;25-/m0.0/s1
InChIKeyBGFGMSBIGBFRCK-MKOOIDFMSA-N
MW1826.99 g/mol
LogP13.20
Rot. Bonds29

About (E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide

(E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide (PubChem CID 157339345) has the molecular formula C99H97F2N21O13 and a molecular weight of 1826.99 g/mol. Its IUPAC name is (E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide
PubChem CID157339345
Molecular FormulaC99H97F2N21O13
Molecular Weight1826.99 g/mol
Exact Mass1825.75
IUPAC Name(E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide
SMILESCN(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)c1)[C@H]1CCOC1.COc1ccc(-n2c(=O)n(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)cc1N(C)C(=O)/C=C/CN(C)C1CC1.COc1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1N(C)C(=O)/C=C/CN(C)[C@H]1CCOC1
InChIInChI=1S/C34H35N7O5.C33H32FN7O4.C32H30FN7O4/c1-38(25-17-19-45-21-25)18-7-10-30(42)39(2)28-20-24(13-16-29(28)44-3)41-33-31(32(35)36-22-37-33)40(34(41)43)23-11-14-27(15-12-23)46-26-8-5-4-6-9-26;1-38(22-9-10-22)17-5-8-29(42)39(2)27-19-24(13-16-28(27)44-3)41-32-30(31(35)36-20-37-32)40(33(41)43)23-11-14-25(15-12-23)45-26-7-4-6-21(34)18-26;1-38(25-14-16-43-19-25)15-4-9-28(41)37-22-6-3-7-24(18-22)40-31-29(30(34)35-20-36-31)39(32(40)42)23-10-12-26(13-11-23)44-27-8-2-5-21(33)17-27/h4-16,20,22,25H,17-19,21H2,1-3H3,(H2,35,36,37);4-8,11-16,18-20,22H,9-10,17H2,1-3H3,(H2,35,36,37);2-13,17-18,20,25H,14-16,19H2,1H3,(H,37,41)(H2,34,35,36)/b10-7+;8-5+;9-4+/t25-;;25-/m0.0/s1
InChIKeyBGFGMSBIGBFRCK-MKOOIDFMSA-N
XLogP13.20
TPSA380.24 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds29
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001826.99
LogP ≤ 513.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze (E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide with MolForge

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Related Compounds

(E)-N-(3-(6-amino-8-oxo-7-(4-phenoxyphenyl)-7H-purin-9(8H)-yl)phenyl)-N-methyl-4-morpholinobut-2-enamide
CID 117778824
(E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 89725338
N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl(oxolan-3-yl)amino]but-2-enamide
CID 89725817
(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide
CID 89725912
6-amino-9-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]-7-[4-(3-fluorophenoxy)phenyl]purin-8-one
CID 89725922
(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide
CID 89725966
(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl(oxolan-3-yl)amino]but-2-enamide
CID 89725968
6-amino-7-[4-(3-fluorophenoxy)phenyl]-9-[4-[(E)-4-[methoxy(methyl)amino]but-2-enoyl]-2,3-dihydro-1,4-benzoxazin-6-yl]purin-8-one
CID 89737320
[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-dimethyl-(oxolan-3-yl)azanium
CID 117784093
N-[(E)-4-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxy-N-methylanilino]-4-oxobut-2-enyl]-N-methylcyclopropanamine oxide
CID 117784095
[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]anilino]-4-oxobut-2-enyl]-dimethyl-(oxolan-3-yl)azanium
CID 117784101
(R)-[(E)-4-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-N-methylanilino]-4-oxobut-2-enyl]-hydroxy-methyl-(oxolan-3-yl)azanium
CID 117792261

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide?
The IUPAC name of (E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide (CID 157339345) is (E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide.
What is the SMILES notation for (E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide?
The canonical SMILES for (E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide is CN(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)c1)[C@H]1CCOC1.COc1ccc(-n2c(=O)n(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)cc1N(C)C(=O)/C=C/CN(C)C1CC1.COc1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1N(C)C(=O)/C=C/CN(C)[C@H]1CCOC1.
What is the InChIKey of (E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide?
The InChIKey is BGFGMSBIGBFRCK-MKOOIDFMSA-N. The full InChI is InChI=1S/C34H35N7O5.C33H32FN7O4.C32H30FN7O4/c1-38(25-17-19-45-21-25)18-7-10-30(42)39(2)28-20-24(13-16-29(28)44-3)41-33-31(32(35)36-22-37-33)40(34(41)43)23-11-14-27(15-12-23)46-26-8-5-4-6-9-26;1-38(22-9-10-22)17-5-8-29(42)39(2)27-19-24(13-16-28(27)44-3)41-32-30(31(35)36-20-37-32)40(33(41)43)23-11-14-25(15-12-23)45-26-7-4-6-21(34)18-26;1-38(25-14-16-43-19-25)15-4-9-28(41)37-22-6-3-7-24(18-22)40-31-29(30(34)35-20-36-31)39(32(40)42)23-10-12-26(13-11-23)44-27-8-2-5-21(33)17-27/h4-16,20,22,25H,17-19,21H2,1-3H3,(H2,35,36,37);4-8,11-16,18-20,22H,9-10,17H2,1-3H3,(H2,35,36,37);2-13,17-18,20,25H,14-16,19H2,1H3,(H,37,41)(H2,34,35,36)/b10-7+;8-5+;9-4+/t25-;;25-/m0.0/s1.
What are the key properties of (E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide?
(E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide has a molecular weight of 1826.99 g/mol, XLogP of 13.20, 29 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]-2-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methoxyphenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide is sourced from PubChem (CID 157339345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).