(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

C96H95ClN20O10 — CID 161032256

IUPAC(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
SMILESCCC/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(OCc4ccccc4)cc3)c3c(N)ncnc32)c1.COc1cc(N(C)C(=O)/C=C/CN(C)C2CC2)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cl
InChIInChI=1S/C33H33N7O4.C33H33N7O3.C30H28N6O3.ClH/c1-37(22-11-12-22)17-7-10-29(41)38(2)24-18-25(20-28(19-24)43-3)40-32-30(31(34)35-21-36-32)39(33(40)42)23-13-15-27(16-14-23)44-26-8-5-4-6-9-26;1-37(24-13-14-24)19-7-12-29(41)38(2)26-10-6-11-27(20-26)40-32-30(31(34)35-22-36-32)39(33(40)42)25-15-17-28(18-16-25)43-21-23-8-4-3-5-9-23;1-3-4-6-14-26(37)34(2)22-10-9-11-23(19-22)36-29-27(28(31)32-20-33-29)35(30(36)38)21-15-17-25(18-16-21)39-24-12-7-5-8-13-24;/h4-10,13-16,18-22H,11-12,17H2,1-3H3,(H2,34,35,36);3-12,15-18,20,22,24H,13-14,19,21H2,1-2H3,(H2,34,35,36);5-20H,3-4H2,1-2H3,(H2,31,32,33);1H/b10-7+;12-7+;14-6+;
InChIKeyIVOPBYCHVFYNDR-NAUNZJJUSA-N
MW1724.40 g/mol
LogP14.60
Rot. Bonds28

About (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

(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 (PubChem CID 161032256) has the molecular formula C96H95ClN20O10 and a molecular weight of 1724.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161032256
Molecular FormulaC96H95ClN20O10
Molecular Weight1724.40 g/mol
Exact Mass1722.72
IUPAC Name(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
SMILESCCC/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(OCc4ccccc4)cc3)c3c(N)ncnc32)c1.COc1cc(N(C)C(=O)/C=C/CN(C)C2CC2)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cl
InChIInChI=1S/C33H33N7O4.C33H33N7O3.C30H28N6O3.ClH/c1-37(22-11-12-22)17-7-10-29(41)38(2)24-18-25(20-28(19-24)43-3)40-32-30(31(34)35-21-36-32)39(33(40)42)23-13-15-27(16-14-23)44-26-8-5-4-6-9-26;1-37(24-13-14-24)19-7-12-29(41)38(2)26-10-6-11-27(20-26)40-32-30(31(34)35-22-36-32)39(33(40)42)25-15-17-28(18-16-25)43-21-23-8-4-3-5-9-23;1-3-4-6-14-26(37)34(2)22-10-9-11-23(19-22)36-29-27(28(31)32-20-33-29)35(30(36)38)21-15-17-25(18-16-21)39-24-12-7-5-8-13-24;/h4-10,13-16,18-22H,11-12,17H2,1-3H3,(H2,34,35,36);3-12,15-18,20,22,24H,13-14,19,21H2,1-2H3,(H2,34,35,36);5-20H,3-4H2,1-2H3,(H2,31,32,33);1H/b10-7+;12-7+;14-6+;
InChIKeyIVOPBYCHVFYNDR-NAUNZJJUSA-N
XLogP14.60
TPSA340.52 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001724.40
LogP ≤ 514.60
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-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 with MolForge

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Related Compounds

(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
N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 154061146
(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-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide
CID 154061144
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylpentanamide
CID 121403070
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]-4-(dimethylamino)but-2-enamide
CID 78145004
6-amino-9-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 123635135
(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
[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid
CID 152642129

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(OCc4ccccc4)cc3)c3c(N)ncnc32)c1.COc1cc(N(C)C(=O)/C=C/CN(C)C2CC2)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cl.
What is the InChIKey of (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?
The InChIKey is IVOPBYCHVFYNDR-NAUNZJJUSA-N. The full InChI is InChI=1S/C33H33N7O4.C33H33N7O3.C30H28N6O3.ClH/c1-37(22-11-12-22)17-7-10-29(41)38(2)24-18-25(20-28(19-24)43-3)40-32-30(31(34)35-21-36-32)39(33(40)42)23-13-15-27(16-14-23)44-26-8-5-4-6-9-26;1-37(24-13-14-24)19-7-12-29(41)38(2)26-10-6-11-27(20-26)40-32-30(31(34)35-22-36-32)39(33(40)42)25-15-17-28(18-16-25)43-21-23-8-4-3-5-9-23;1-3-4-6-14-26(37)34(2)22-10-9-11-23(19-22)36-29-27(28(31)32-20-33-29)35(30(36)38)21-15-17-25(18-16-21)39-24-12-7-5-8-13-24;/h4-10,13-16,18-22H,11-12,17H2,1-3H3,(H2,34,35,36);3-12,15-18,20,22,24H,13-14,19,21H2,1-2H3,(H2,34,35,36);5-20H,3-4H2,1-2H3,(H2,31,32,33);1H/b10-7+;12-7+;14-6+;.
What are the key properties of (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?
(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 has a molecular weight of 1724.40 g/mol, XLogP of 14.60, 28 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-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 is sourced from PubChem (CID 161032256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).