(E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

C86H85N21O9 — CID 157357090

IUPAC(E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(OC4CC4)cc3)c3c(N)ncnc32)c1.N#C/C(=C\C1CC1)C(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.[C-]#[N+]/C(=C\C1CC1)C(=O)NC1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C30H29N7O3.C29H27N7O3.C27H29N7O3/c1-32-25(17-19-7-8-19)29(38)35-20-9-11-22(12-10-20)37-28-26(27(31)33-18-34-28)36(30(37)39)21-13-15-24(16-14-21)40-23-5-3-2-4-6-23;30-17-20(16-19-6-7-19)28(37)34-14-12-22(13-15-34)36-27-25(26(31)32-18-33-27)35(29(36)38)21-8-10-24(11-9-21)39-23-4-2-1-3-5-23;1-31(2)15-5-8-23(35)32(3)19-6-4-7-20(16-19)34-26-24(25(28)29-17-30-26)33(27(34)36)18-9-11-21(12-10-18)37-22-13-14-22/h2-6,13-20,22H,7-12H2,(H,35,38)(H2,31,33,34);1-5,8-11,16,18-19,22H,6-7,12-15H2,(H2,31,32,33);4-12,16-17,22H,13-15H2,1-3H3,(H2,28,29,30)/b25-17-;20-16+;8-5+
InChIKeyBIFGPODVQQEXPK-RFIVDZKWSA-N
MW1556.76 g/mol
LogP11.53
Rot. Bonds21

About (E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

(E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (PubChem CID 157357090) has the molecular formula C86H85N21O9 and a molecular weight of 1556.76 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
PubChem CID157357090
Molecular FormulaC86H85N21O9
Molecular Weight1556.76 g/mol
Exact Mass1555.68
IUPAC Name(E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(OC4CC4)cc3)c3c(N)ncnc32)c1.N#C/C(=C\C1CC1)C(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.[C-]#[N+]/C(=C\C1CC1)C(=O)NC1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C30H29N7O3.C29H27N7O3.C27H29N7O3/c1-32-25(17-19-7-8-19)29(38)35-20-9-11-22(12-10-20)37-28-26(27(31)33-18-34-28)36(30(37)39)21-13-15-24(16-14-21)40-23-5-3-2-4-6-23;30-17-20(16-19-6-7-19)28(37)34-14-12-22(13-15-34)36-27-25(26(31)32-18-33-27)35(29(36)38)21-8-10-24(11-9-21)39-23-4-2-1-3-5-23;1-31(2)15-5-8-23(35)32(3)19-6-4-7-20(16-19)34-26-24(25(28)29-17-30-26)33(27(34)36)18-9-11-21(12-10-18)37-22-13-14-22/h2-6,13-20,22H,7-12H2,(H,35,38)(H2,31,33,34);1-5,8-11,16,18-19,22H,6-7,12-15H2,(H2,31,32,33);4-12,16-17,22H,13-15H2,1-3H3,(H2,28,29,30)/b25-17-;20-16+;8-5+
InChIKeyBIFGPODVQQEXPK-RFIVDZKWSA-N
XLogP11.53
TPSA364.99 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001556.76
LogP ≤ 511.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile with MolForge

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Related Compounds

US9688676, 31 (R)-2-(3-(6-amino-8-oxo-7-(4-phenoxyphenyl)-7H-purin-9(8H)-yl)piperidine-1-carbonyl)-4-methyl-4-(4-(oxetan-3-yl)piperazin-1-yl)pent-2-enenitrile
CID 124111646
(E)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 75203468
(E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 75203589
(S)-2-(2-((6-amino-8-oxo-7-(4-phenoxyphenyl)-7H-purin-9(8H)-yl)methyl)pyrrolidine-1-carbonyl)-4-methyl-4-morpholinopent-2-enenitrile
CID 86719310
2-(3-(6-amino-8-oxo-7-(4-phenoxyphenyl)-7H-purin-9(8H)-yl)pyrrolidine-1-carbonyl)-4-methyl-4-morpholinopent-2-enenitrile
CID 86719312
(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-2-cyano-3-cyclopropyl-N-methylprop-2-enamide
CID 89725657
(Z)-2-[(3R)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 90151386
2-[(3R)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 90151389
(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 90151581
(Z)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 90151739
(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-cyclopropylprop-2-enamide
CID 121404726
(Z)-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-(methylamino)pent-2-enenitrile
CID 122511424

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The IUPAC name of (E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (CID 157357090) is (E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.
What is the SMILES notation for (E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The canonical SMILES for (E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(OC4CC4)cc3)c3c(N)ncnc32)c1.N#C/C(=C\C1CC1)C(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.[C-]#[N+]/C(=C\C1CC1)C(=O)NC1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of (E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The InChIKey is BIFGPODVQQEXPK-RFIVDZKWSA-N. The full InChI is InChI=1S/C30H29N7O3.C29H27N7O3.C27H29N7O3/c1-32-25(17-19-7-8-19)29(38)35-20-9-11-22(12-10-20)37-28-26(27(31)33-18-34-28)36(30(37)39)21-13-15-24(16-14-21)40-23-5-3-2-4-6-23;30-17-20(16-19-6-7-19)28(37)34-14-12-22(13-15-34)36-27-25(26(31)32-18-33-27)35(29(36)38)21-8-10-24(11-9-21)39-23-4-2-1-3-5-23;1-31(2)15-5-8-23(35)32(3)19-6-4-7-20(16-19)34-26-24(25(28)29-17-30-26)33(27(34)36)18-9-11-21(12-10-18)37-22-13-14-22/h2-6,13-20,22H,7-12H2,(H,35,38)(H2,31,33,34);1-5,8-11,16,18-19,22H,6-7,12-15H2,(H2,31,32,33);4-12,16-17,22H,13-15H2,1-3H3,(H2,28,29,30)/b25-17-;20-16+;8-5+.
What are the key properties of (E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
(E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile has a molecular weight of 1556.76 g/mol, XLogP of 11.53, 21 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-amino-7-(4-cyclopropyloxyphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;(Z)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-3-cyclopropyl-2-isocyanoprop-2-enamide;(E)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is sourced from PubChem (CID 157357090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).