4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C90H72F6N26O9 — CID 158448158

IUPAC4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)c1.CN(C)CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1.CN(CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1)C1CC1
InChIInChI=1S/C32H26F3N9O3.C30H24F3N9O3.C28H22N8O3/c1-42(22-11-12-22)15-3-6-26(45)40-21-4-2-5-24(17-21)44-29-27(28(36)38-18-39-29)43(31(44)47)23-9-7-19(8-10-23)30(46)41-25-16-20(13-14-37-25)32(33,34)35;1-40(2)14-4-7-24(43)38-20-5-3-6-22(16-20)42-27-25(26(34)36-17-37-27)41(29(42)45)21-10-8-18(9-11-21)28(44)39-23-15-19(12-13-35-23)30(31,32)33;1-3-5-23(37)33-19-6-4-7-21(15-19)36-26-24(25(29)31-16-32-26)35(28(36)39)20-10-8-18(9-11-20)27(38)34-22-14-17(2)12-13-30-22/h2,4-5,7-10,13-14,16-18,22H,11-12,15H2,1H3,(H,40,45)(H2,36,38,39)(H,37,41,46);3,5-6,8-13,15-17H,14H2,1-2H3,(H,38,43)(H2,34,36,37)(H,35,39,44);4,6-16H,1-2H3,(H,33,37)(H2,29,31,32)(H,30,34,38)
InChIKeyHDQJWHJDYKQTQJ-UHFFFAOYSA-N
MW1775.73 g/mol
LogP10.25
Rot. Bonds18

About 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 158448158) has the molecular formula C90H72F6N26O9 and a molecular weight of 1775.73 g/mol. Its IUPAC name is 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID158448158
Molecular FormulaC90H72F6N26O9
Molecular Weight1775.73 g/mol
Exact Mass1774.59
IUPAC Name4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)c1.CN(C)CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1.CN(CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1)C1CC1
InChIInChI=1S/C32H26F3N9O3.C30H24F3N9O3.C28H22N8O3/c1-42(22-11-12-22)15-3-6-26(45)40-21-4-2-5-24(17-21)44-29-27(28(36)38-18-39-29)43(31(44)47)23-9-7-19(8-10-23)30(46)41-25-16-20(13-14-37-25)32(33,34)35;1-40(2)14-4-7-24(43)38-20-5-3-6-22(16-20)42-27-25(26(34)36-17-37-27)41(29(42)45)21-10-8-18(9-11-21)28(44)39-23-15-19(12-13-35-23)30(31,32)33;1-3-5-23(37)33-19-6-4-7-21(15-19)36-26-24(25(29)31-16-32-26)35(28(36)39)20-10-8-18(9-11-20)27(38)34-22-14-17(2)12-13-30-22/h2,4-5,7-10,13-14,16-18,22H,11-12,15H2,1H3,(H,40,45)(H2,36,38,39)(H,37,41,46);3,5-6,8-13,15-17H,14H2,1-2H3,(H,38,43)(H2,34,36,37)(H,35,39,44);4,6-16H,1-2H3,(H,33,37)(H2,29,31,32)(H,30,34,38)
InChIKeyHDQJWHJDYKQTQJ-UHFFFAOYSA-N
XLogP10.25
TPSA455.94 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001775.73
LogP ≤ 510.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

(E)-4-(6-amino-9-(3-(4-(dimethylamino)-N-methylbut-2-enamido)phenyl)-8-oxo-8,9-dihydro-7H-purin-7-yl)-N-(5-fluoro-4-methylpyridin-2-yl)benzamide
CID 86764300
(E)-4-(6-amino-9-(3-(4-(dimethylamino)-N-methylbut-2-enamido)phenyl)-8-oxo-8,9-dihydro-7H-purin-7-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 86764302
(E)-4-(6-amino-9-(3-(4-(dimethylamino)-N-methylbut-2-enamido)phenyl)-8-oxo-8,9-dihydro-7H-purin-7-yl)-N-(4-propylpyridin-2-yl)benzamide
CID 86764188
(E)-4-(6-amino-9-(3-(4-(dimethylamino)-N-methylbut-2-enamido)phenyl)-8-oxo-8,9-dihydro-7H-purin-7-yl)-N-(4-ethylpyridin-2-yl)benzamide
CID 86764627
(E)-4-(6-amino-9-(3-(4-(dimethylamino)-N-methylbut-2-enamido)phenyl)-8-oxo-8,9-dihydro-7H-purin-7-yl)-N-(3-(pyrimidin-2-yl)phenyl)benzamide
CID 117778822
N-[4-methyl-3-[[1-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 87392851
N-[4-methyl-3-[[1-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 87392852
3-[[6-(3,3-difluoropyrrolidin-1-yl)-1-[[2-[[6-(3,3-difluoropyrrolidin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 90992497
4-[6-amino-9-[3-[(E)-1-(diethylamino)-4-(dimethylamino)but-2-enyl]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-4-methyl-2-pyridinyl)benzamide
CID 117781257
4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 117807090
4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 117807091
4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 117807092

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 158448158) is 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)c1.CN(C)CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1.CN(CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1)C1CC1.
What is the InChIKey of 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is HDQJWHJDYKQTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N9O3.C30H24F3N9O3.C28H22N8O3/c1-42(22-11-12-22)15-3-6-26(45)40-21-4-2-5-24(17-21)44-29-27(28(36)38-18-39-29)43(31(44)47)23-9-7-19(8-10-23)30(46)41-25-16-20(13-14-37-25)32(33,34)35;1-40(2)14-4-7-24(43)38-20-5-3-6-22(16-20)42-27-25(26(34)36-17-37-27)41(29(42)45)21-10-8-18(9-11-21)28(44)39-23-15-19(12-13-35-23)30(31,32)33;1-3-5-23(37)33-19-6-4-7-21(15-19)36-26-24(25(29)31-16-32-26)35(28(36)39)20-10-8-18(9-11-20)27(38)34-22-14-17(2)12-13-30-22/h2,4-5,7-10,13-14,16-18,22H,11-12,15H2,1H3,(H,40,45)(H2,36,38,39)(H,37,41,46);3,5-6,8-13,15-17H,14H2,1-2H3,(H,38,43)(H2,34,36,37)(H,35,39,44);4,6-16H,1-2H3,(H,33,37)(H2,29,31,32)(H,30,34,38).
What are the key properties of 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1775.73 g/mol, XLogP of 10.25, 18 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 158448158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).