4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide

C77H70N20O9 — CID 158096501

IUPAC4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide
SMILESCC#CC(=O)N(C)CCn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4ccccc4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H25N7O3.C26H23N7O3.C24H22N6O3/c1-3-4-22(35)32-14-13-21(15-32)34-25-23(24(28)29-16-30-25)33(27(34)37)20-11-9-19(10-12-20)31-26(36)18-7-5-17(2)6-8-18;1-2-6-21(34)31-14-13-20(15-31)33-24-22(23(27)28-16-29-24)32(26(33)36)19-11-9-17(10-12-19)25(35)30-18-7-4-3-5-8-18;1-3-7-20(31)28(2)14-15-29-23-21(22(25)26-16-27-23)30(24(29)32)17-10-12-19(13-11-17)33-18-8-5-4-6-9-18/h5-12,16,21H,13-15H2,1-2H3,(H,31,36)(H2,28,29,30);3-5,7-12,16,20H,13-15H2,1H3,(H,30,35)(H2,27,28,29);4-6,8-13,16H,14-15H2,1-2H3,(H2,25,26,27)/t21-;20-;/m11./s1
InChIKeyFOSQXIURMZSQQV-SULAREPVSA-N
MW1419.54 g/mol
LogP7.17
Rot. Bonds14

About 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide

4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide (PubChem CID 158096501) has the molecular formula C77H70N20O9 and a molecular weight of 1419.54 g/mol. Its IUPAC name is 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide.

Molecular Properties

Compound Name4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide
PubChem CID158096501
Molecular FormulaC77H70N20O9
Molecular Weight1419.54 g/mol
Exact Mass1418.56
IUPAC Name4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide
SMILESCC#CC(=O)N(C)CCn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4ccccc4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H25N7O3.C26H23N7O3.C24H22N6O3/c1-3-4-22(35)32-14-13-21(15-32)34-25-23(24(28)29-16-30-25)33(27(34)37)20-11-9-19(10-12-20)31-26(36)18-7-5-17(2)6-8-18;1-2-6-21(34)31-14-13-20(15-31)33-24-22(23(27)28-16-29-24)32(26(33)36)19-11-9-17(10-12-19)25(35)30-18-7-4-3-5-8-18;1-3-7-20(31)28(2)14-15-29-23-21(22(25)26-16-27-23)30(24(29)32)17-10-12-19(13-11-17)33-18-8-5-4-6-9-18/h5-12,16,21H,13-15H2,1-2H3,(H,31,36)(H2,28,29,30);3-5,7-12,16,20H,13-15H2,1H3,(H,30,35)(H2,27,28,29);4-6,8-13,16H,14-15H2,1-2H3,(H2,25,26,27)/t21-;20-;/m11./s1
InChIKeyFOSQXIURMZSQQV-SULAREPVSA-N
XLogP7.17
TPSA364.55 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.54
LogP ≤ 57.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide with MolForge

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Related Compounds

{4-[2-trans-(4-Amino-cyclohexylamino)-9-(4-ethoxy-phenyl)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762171
(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-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one
CID 159041848
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(6-phenoxy-3-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 160592949
(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-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(3-methyl-2-oxo-1-pyridinyl)phenyl]-7-(4-phenoxyphenyl)purin-8-one
CID 161869007
3-[6-[3-[4-[(3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175992068
3-[6-[3-[4-[(3S,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidin-1-yl]piperidin-1-yl]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175992144
(4-Methylpiperazin-1-yl)-[4-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]phenyl]methanone
CID 117080087
1-[2-[2-[4-(4-Methylpiperazine-1-carbonyl)phenyl]-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117080091
(4-Methylpiperazin-1-yl)-[4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]phenyl]methanone
CID 117082306
(4-Methylpiperazin-1-yl)-[4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-8-yl]phenyl]methanone
CID 117083482
[4-[9-Cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117093348
[6-Amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
CID 157063557

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide?
The IUPAC name of 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide (CID 158096501) is 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide.
What is the SMILES notation for 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide?
The canonical SMILES for 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide is CC#CC(=O)N(C)CCn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4ccccc4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide?
The InChIKey is FOSQXIURMZSQQV-SULAREPVSA-N. The full InChI is InChI=1S/C27H25N7O3.C26H23N7O3.C24H22N6O3/c1-3-4-22(35)32-14-13-21(15-32)34-25-23(24(28)29-16-30-25)33(27(34)37)20-11-9-19(10-12-20)31-26(36)18-7-5-17(2)6-8-18;1-2-6-21(34)31-14-13-20(15-31)33-24-22(23(27)28-16-29-24)32(26(33)36)19-11-9-17(10-12-19)25(35)30-18-7-4-3-5-8-18;1-3-7-20(31)28(2)14-15-29-23-21(22(25)26-16-27-23)30(24(29)32)17-10-12-19(13-11-17)33-18-8-5-4-6-9-18/h5-12,16,21H,13-15H2,1-2H3,(H,31,36)(H2,28,29,30);3-5,7-12,16,20H,13-15H2,1H3,(H,30,35)(H2,27,28,29);4-6,8-13,16H,14-15H2,1-2H3,(H2,25,26,27)/t21-;20-;/m11./s1.
What are the key properties of 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide?
4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide has a molecular weight of 1419.54 g/mol, XLogP of 7.17, 14 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide is sourced from PubChem (CID 158096501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).