4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide — IUPAC name, SMILES, InChIKey & properties

Name: 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 162093898) has the molecular formula C87H73F3N26O9S2 and a molecular weight of 1747.84 g/mol. Its IUPAC name is 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name	4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID	162093898
Molecular Formula	C87H73F3N26O9S2
Molecular Weight	1747.84 g/mol
Exact Mass	1746.54
IUPAC Name	4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILES	CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4ncc(C)s4)cc3)c3c(N)ncnc32)c1.CN(C(=O)C#CCN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1.Cc1cnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(NC(=O)C#CCN(C)C)c4)c4ncnc(N)c43)cc2)s1
InChI	InChI=1S/C33H28F3N9O3.C28H25N9O3S.C26H20N8O3S/c1-42(22-12-13-22)16-4-7-27(46)43(2)24-5-3-6-25(18-24)45-30-28(29(37)39-19-40-30)44(32(45)48)23-10-8-20(9-11-23)31(47)41-26-17-21(14-15-38-26)33(34,35)36;1-17-15-30-27(41-17)34-26(39)18-9-11-20(12-10-18)36-23-24(29)31-16-32-25(23)37(28(36)40)21-7-4-6-19(14-21)33-22(38)8-5-13-35(2)3;1-3-5-20(35)31-17-6-4-7-19(12-17)34-23-21(22(27)29-14-30-23)33(26(34)37)18-10-8-16(9-11-18)24(36)32-25-28-13-15(2)38-25/h3,5-6,8-11,14-15,17-19,22H,12-13,16H2,1-2H3,(H2,37,39,40)(H,38,41,47);4,6-7,9-12,14-16H,13H2,1-3H3,(H,33,38)(H2,29,31,32)(H,30,34,39);4,6-14H,1-2H3,(H,31,35)(H2,27,29,30)(H,28,32,36)
InChIKey	ZDZFGVCVWOVKGA-UHFFFAOYSA-N
XLogP	9.69
TPSA	447.15 Å²
H-Bond Donors	8
H-Bond Acceptors	31
Rotatable Bonds	18
Heavy Atoms	127
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1747.84
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

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-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 162093898) is 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide is CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4ncc(C)s4)cc3)c3c(N)ncnc32)c1.CN(C(=O)C#CCN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1.Cc1cnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(NC(=O)C#CCN(C)C)c4)c4ncnc(N)c43)cc2)s1.

What is the InChIKey of 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide?

The InChIKey is ZDZFGVCVWOVKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N9O3.C28H25N9O3S.C26H20N8O3S/c1-42(22-12-13-22)16-4-7-27(46)43(2)24-5-3-6-25(18-24)45-30-28(29(37)39-19-40-30)44(32(45)48)23-10-8-20(9-11-23)31(47)41-26-17-21(14-15-38-26)33(34,35)36;1-17-15-30-27(41-17)34-26(39)18-9-11-20(12-10-18)36-23-24(29)31-16-32-25(23)37(28(36)40)21-7-4-6-19(14-21)33-22(38)8-5-13-35(2)3;1-3-5-20(35)31-17-6-4-7-19(12-17)34-23-21(22(27)29-14-30-23)33(26(34)37)18-10-8-16(9-11-18)24(36)32-25-28-13-15(2)38-25/h3,5-6,8-11,14-15,17-19,22H,12-13,16H2,1-2H3,(H2,37,39,40)(H,38,41,47);4,6-7,9-12,14-16H,13H2,1-3H3,(H,33,38)(H2,29,31,32)(H,30,34,39);4,6-14H,1-2H3,(H,31,35)(H2,27,29,30)(H,28,32,36).

What are the key properties of 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide?

Where does this data come from?

All data for 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]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-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 162093898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).