(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide

C118H107N27O12 — CID 159285275

IUPAC(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C1CC1.CN(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C1CCC1
InChIInChI=1S/C32H31N7O3.C31H29N7O3.C29H27N7O3.C26H20N6O3/c1-37(23-9-6-10-23)19-7-14-28(40)36-22-8-5-11-25(20-22)39-31-29(30(33)34-21-35-31)38(32(39)41)24-15-17-27(18-16-24)42-26-12-3-2-4-13-26;1-36(22-12-13-22)18-6-11-27(39)35-21-7-5-8-24(19-21)38-30-28(29(32)33-20-34-30)37(31(38)40)23-14-16-26(17-15-23)41-25-9-3-2-4-10-25;1-34(2)17-7-12-25(37)33-20-8-6-9-22(18-20)36-28-26(27(30)31-19-32-28)35(29(36)38)21-13-15-24(16-14-21)39-23-10-4-3-5-11-23;1-2-22(33)30-17-7-6-8-19(15-17)32-25-23(24(27)28-16-29-25)31(26(32)34)18-11-13-21(14-12-18)35-20-9-4-3-5-10-20/h2-5,7-8,11-18,20-21,23H,6,9-10,19H2,1H3,(H,36,40)(H2,33,34,35);2-11,14-17,19-20,22H,12-13,18H2,1H3,(H,35,39)(H2,32,33,34);3-16,18-19H,17H2,1-2H3,(H,33,37)(H2,30,31,32);2-16H,1H2,(H,30,33)(H2,27,28,29)/b14-7+;11-6+;12-7+;
InChIKeyKZKWLDIZVHSXQD-NUBSYIJNSA-N
MW2095.33 g/mol
LogP17.53
Rot. Bonds32

About (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide

(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide (PubChem CID 159285275) has the molecular formula C118H107N27O12 and a molecular weight of 2095.33 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide
PubChem CID159285275
Molecular FormulaC118H107N27O12
Molecular Weight2095.33 g/mol
Exact Mass2093.86
IUPAC Name(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C1CC1.CN(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C1CCC1
InChIInChI=1S/C32H31N7O3.C31H29N7O3.C29H27N7O3.C26H20N6O3/c1-37(23-9-6-10-23)19-7-14-28(40)36-22-8-5-11-25(20-22)39-31-29(30(33)34-21-35-31)38(32(39)41)24-15-17-27(18-16-24)42-26-12-3-2-4-13-26;1-36(22-12-13-22)18-6-11-27(39)35-21-7-5-8-24(19-21)38-30-28(29(32)33-20-34-30)37(31(38)40)23-14-16-26(17-15-23)41-25-9-3-2-4-10-25;1-34(2)17-7-12-25(37)33-20-8-6-9-22(18-20)36-28-26(27(30)31-19-32-28)35(29(36)38)21-13-15-24(16-14-21)39-23-10-4-3-5-11-23;1-2-22(33)30-17-7-6-8-19(15-17)32-25-23(24(27)28-16-29-25)31(26(32)34)18-11-13-21(14-12-18)35-20-9-4-3-5-10-20/h2-5,7-8,11-18,20-21,23H,6,9-10,19H2,1H3,(H,36,40)(H2,33,34,35);2-11,14-17,19-20,22H,12-13,18H2,1H3,(H,35,39)(H2,32,33,34);3-16,18-19H,17H2,1-2H3,(H,33,37)(H2,30,31,32);2-16H,1H2,(H,30,33)(H2,27,28,29)/b14-7+;11-6+;12-7+;
InChIKeyKZKWLDIZVHSXQD-NUBSYIJNSA-N
XLogP17.53
TPSA477.96 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds32
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002095.33
LogP ≤ 517.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

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]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide (CID 159285275) is (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C1CC1.CN(C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C1CCC1.
What is the InChIKey of (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide?
The InChIKey is KZKWLDIZVHSXQD-NUBSYIJNSA-N. The full InChI is InChI=1S/C32H31N7O3.C31H29N7O3.C29H27N7O3.C26H20N6O3/c1-37(23-9-6-10-23)19-7-14-28(40)36-22-8-5-11-25(20-22)39-31-29(30(33)34-21-35-31)38(32(39)41)24-15-17-27(18-16-24)42-26-12-3-2-4-13-26;1-36(22-12-13-22)18-6-11-27(39)35-21-7-5-8-24(19-21)38-30-28(29(32)33-20-34-30)37(31(38)40)23-14-16-26(17-15-23)41-25-9-3-2-4-10-25;1-34(2)17-7-12-25(37)33-20-8-6-9-22(18-20)36-28-26(27(30)31-19-32-28)35(29(36)38)21-13-15-24(16-14-21)39-23-10-4-3-5-11-23;1-2-22(33)30-17-7-6-8-19(15-17)32-25-23(24(27)28-16-29-25)31(26(32)34)18-11-13-21(14-12-18)35-20-9-4-3-5-10-20/h2-5,7-8,11-18,20-21,23H,6,9-10,19H2,1H3,(H,36,40)(H2,33,34,35);2-11,14-17,19-20,22H,12-13,18H2,1H3,(H,35,39)(H2,32,33,34);3-16,18-19H,17H2,1-2H3,(H,33,37)(H2,30,31,32);2-16H,1H2,(H,30,33)(H2,27,28,29)/b14-7+;11-6+;12-7+;.
What are the key properties of (E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide?
(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide has a molecular weight of 2095.33 g/mol, XLogP of 17.53, 32 rotatable bonds, 8 hydrogen bond donors, and 35 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]phenyl]-4-[cyclobutyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]but-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 159285275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).