(E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide

C99H92FN21O9 — CID 159360960

IUPAC(E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide
SMILESCN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(OCc4cccc(F)c4)cc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/c1ccccn1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cccc(COc2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C5CC5)c4)c4ncnc(N)c43)cc2)c1
InChIInChI=1S/C34H35N7O3.C33H32FN7O3.C32H25N7O3/c1-23-7-4-8-24(19-23)21-44-29-16-14-26(15-17-29)40-31-32(35)36-22-37-33(31)41(34(40)43)28-10-5-9-27(20-28)39(3)30(42)11-6-18-38(2)25-12-13-25;1-38(24-11-12-24)17-5-10-29(42)39(2)26-8-4-9-27(19-26)41-32-30(31(35)36-21-37-32)40(33(41)43)25-13-15-28(16-14-25)44-20-22-6-3-7-23(34)18-22;1-37(28(40)18-13-22-8-5-6-19-34-22)24-9-7-10-25(20-24)39-31-29(30(33)35-21-36-31)38(32(39)41)23-14-16-27(17-15-23)42-26-11-3-2-4-12-26/h4-11,14-17,19-20,22,25H,12-13,18,21H2,1-3H3,(H2,35,36,37);3-10,13-16,18-19,21,24H,11-12,17,20H2,1-2H3,(H2,35,36,37);2-21H,1H3,(H2,33,35,36)/b11-6+;10-5+;18-13+
InChIKeyLINNYHLPLKEURP-QXKGNXEJSA-N
MW1738.96 g/mol
LogP14.16
Rot. Bonds27

About (E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide

(E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide (PubChem CID 159360960) has the molecular formula C99H92FN21O9 and a molecular weight of 1738.96 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide
PubChem CID159360960
Molecular FormulaC99H92FN21O9
Molecular Weight1738.96 g/mol
Exact Mass1737.74
IUPAC Name(E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide
SMILESCN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(OCc4cccc(F)c4)cc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/c1ccccn1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cccc(COc2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C5CC5)c4)c4ncnc(N)c43)cc2)c1
InChIInChI=1S/C34H35N7O3.C33H32FN7O3.C32H25N7O3/c1-23-7-4-8-24(19-23)21-44-29-16-14-26(15-17-29)40-31-32(35)36-22-37-33(31)41(34(40)43)28-10-5-9-27(20-28)39(3)30(42)11-6-18-38(2)25-12-13-25;1-38(24-11-12-24)17-5-10-29(42)39(2)26-8-4-9-27(19-26)41-32-30(31(35)36-21-37-32)40(33(41)43)25-13-15-28(16-14-25)44-20-22-6-3-7-23(34)18-22;1-37(28(40)18-13-22-8-5-6-19-34-22)24-9-7-10-25(20-24)39-31-29(30(33)35-21-36-31)38(32(39)41)23-14-16-27(17-15-23)42-26-11-3-2-4-12-26/h4-11,14-17,19-20,22,25H,12-13,18,21H2,1-3H3,(H2,35,36,37);3-10,13-16,18-19,21,24H,11-12,17,20H2,1-2H3,(H2,35,36,37);2-21H,1H3,(H2,33,35,36)/b11-6+;10-5+;18-13+
InChIKeyLINNYHLPLKEURP-QXKGNXEJSA-N
XLogP14.16
TPSA344.18 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001738.96
LogP ≤ 514.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylhex-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;hydrochloride
CID 161032256
N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 154061146
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide
CID 154061144
(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-4-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-4-methylphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methylphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methylphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 158306542
N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 78039053
(E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(3-pyrimidin-2-ylphenyl)benzamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]pent-2-enamide;(E)-N-[3-(6-amino-8-oxo-7-quinolin-3-ylpurin-9-yl)phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 162136501
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide
CID 121403070
6-amino-9-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 123635135
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 78145004
(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[6-amino-7-(4-chlorophenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 162187950
(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 157175687
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 86764302

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide (CID 159360960) is (E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide is CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(OCc4cccc(F)c4)cc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/c1ccccn1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cccc(COc2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C5CC5)c4)c4ncnc(N)c43)cc2)c1.
What is the InChIKey of (E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide?
The InChIKey is LINNYHLPLKEURP-QXKGNXEJSA-N. The full InChI is InChI=1S/C34H35N7O3.C33H32FN7O3.C32H25N7O3/c1-23-7-4-8-24(19-23)21-44-29-16-14-26(15-17-29)40-31-32(35)36-22-37-33(31)41(34(40)43)28-10-5-9-27(20-28)39(3)30(42)11-6-18-38(2)25-12-13-25;1-38(24-11-12-24)17-5-10-29(42)39(2)26-8-4-9-27(19-26)41-32-30(31(35)36-21-37-32)40(33(41)43)25-13-15-28(16-14-25)44-20-22-6-3-7-23(34)18-22;1-37(28(40)18-13-22-8-5-6-19-34-22)24-9-7-10-25(20-24)39-31-29(30(33)35-21-36-31)38(32(39)41)23-14-16-27(17-15-23)42-26-11-3-2-4-12-26/h4-11,14-17,19-20,22,25H,12-13,18,21H2,1-3H3,(H2,35,36,37);3-10,13-16,18-19,21,24H,11-12,17,20H2,1-2H3,(H2,35,36,37);2-21H,1H3,(H2,33,35,36)/b11-6+;10-5+;18-13+.
What are the key properties of (E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide?
(E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide has a molecular weight of 1738.96 g/mol, XLogP of 14.16, 27 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 159360960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).